 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer04_STD_wB97XD_def2SVPD.in
 Output=11_L-cysteine_conformer04_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-14463.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     14477.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer04_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               1.7 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer04_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                -0.758678000000     -0.589468000000     -0.423124000000
  S                                                -2.509414000000     -0.170412000000     -0.127352000000
  C                                                 0.230755000000      0.153880000000      0.481215000000
  N                                                 0.111160000000      1.599705000000      0.307949000000
  C                                                 1.641223000000     -0.310717000000      0.078875000000
  O                                                 2.078876000000     -1.387971000000      0.375233000000
  O                                                 2.308644000000      0.576119000000     -0.667920000000
  H                                                 0.075206000000     -0.177318000000      1.512130000000
  H                                                -0.583618000000     -0.319599000000     -1.466171000000
  H                                                -0.606490000000     -1.660802000000     -0.322380000000
  H                                                 1.722486000000      1.364748000000     -0.723967000000
  H                                                -0.858059000000      1.853431000000      0.144847000000
  H                                                 0.421765000000      2.097683000000      1.133359000000
  H                                                -2.578746000000     -0.656838000000      1.123866000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.2 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.758678   -0.589468   -0.423124
      2         16           0       -2.509414   -0.170412   -0.127352
      3          6           0        0.230755    0.153880    0.481215
      4          7           0        0.111160    1.599705    0.307949
      5          6           0        1.641223   -0.310717    0.078875
      6          8           0        2.078876   -1.387971    0.375233
      7          8           0        2.308644    0.576119   -0.667920
      8          1           0        0.075206   -0.177318    1.512130
      9          1           0       -0.583618   -0.319599   -1.466171
     10          1           0       -0.606490   -1.660802   -0.322380
     11          1           0        1.722486    1.364748   -0.723967
     12          1           0       -0.858059    1.853431    0.144847
     13          1           0        0.421765    2.097683    1.133359
     14          1           0       -2.578746   -0.656838    1.123866
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.824326   0.000000
     3  C    1.532766   2.825605   0.000000
     4  N    2.466488   3.192211   1.461073   0.000000
     5  C    2.467637   4.158125   1.538554   2.458308   0.000000
     6  O    3.053964   4.773620   2.409167   3.578078   1.199935
     7  O    3.290438   4.905426   2.411725   2.613233   1.337771
     8  H    2.147193   3.060753   1.093926   2.146894   2.127069
     9  H    1.091523   2.350188   2.163261   2.704431   2.708720
    10  H    1.086769   2.424957   2.154023   3.397535   2.652536
    11  H    3.172640   4.541106   2.268023   1.927804   1.859662
    12  H    2.510025   2.626215   2.046249   1.015069   3.306705
    13  H    3.322178   3.914774   2.059162   1.012798   2.898173
    14  H    2.389637   1.344233   2.993920   3.604622   4.361186
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.235757   0.000000
     8  H    2.602481   3.210690   0.000000
     9  H    3.408968   3.131245   3.053616   0.000000
    10  H    2.787883   3.690694   2.455781   1.762840   0.000000
    11  H    2.985417   0.984204   3.176732   2.950594   3.839187
    12  H    4.380109   3.510003   2.619998   2.718962   3.554071
    13  H    3.933263   3.019946   2.332209   3.689391   4.159651
    14  H    4.773725   5.349510   2.724729   3.286724   2.643741
                   11         12         13         14
    11  H    0.000000
    12  H    2.766381   0.000000
    13  H    2.383008   1.635471   0.000000
    14  H    5.099205   3.196982   4.073149   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 0.00D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.758678   -0.589468   -0.423124
      2         16           0       -2.509414   -0.170412   -0.127352
      3          6           0        0.230755    0.153880    0.481215
      4          7           0        0.111160    1.599705    0.307949
      5          6           0        1.641223   -0.310717    0.078875
      6          8           0        2.078876   -1.387971    0.375233
      7          8           0        2.308644    0.576119   -0.667920
      8          1           0        0.075206   -0.177318    1.512130
      9          1           0       -0.583618   -0.319599   -1.466171
     10          1           0       -0.606490   -1.660802   -0.322380
     11          1           0        1.722486    1.364748   -0.723967
     12          1           0       -0.858059    1.853431    0.144847
     13          1           0        0.421765    2.097683    1.133359
     14          1           0       -2.578746   -0.656838    1.123866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.3792587           1.1726503           1.0134658
 Leave Link  202 at Fri Aug 13 10:47:07 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       376.0605128178 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0069313158 Hartrees.
 Nuclear repulsion after empirical dispersion term =      376.0535815021 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               7.0 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  5.98D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer04_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:10 2021, MaxMem=  5368709120 cpu:               2.2 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.499779271900    
 DIIS: error= 3.98D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.499779271900     IErMin= 1 ErrMin= 3.98D-03
 ErrMax= 3.98D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.403 Goal=   None    Shift=    0.000
 GapD=    0.403 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.72D-03 MaxDP=1.64D-01              OVMax= 1.64D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.72D-03    CP:  1.01D+00
 E= -721.509525116213     Delta-E=       -0.009745844313 Rises=F Damp=F
 DIIS: error= 8.61D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.509525116213     IErMin= 2 ErrMin= 8.61D-04
 ErrMax= 8.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.61D-03
 Coeff-Com: -0.302D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.299D-02 0.100D+01
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=7.93D-04 MaxDP=3.03D-02 DE=-9.75D-03 OVMax= 6.85D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.11D-04    CP:  1.01D+00  1.14D+00
 E= -721.509903182289     Delta-E=       -0.000378066076 Rises=F Damp=F
 DIIS: error= 8.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.509903182289     IErMin= 3 ErrMin= 8.48D-04
 ErrMax= 8.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 4.15D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.48D-03
 Coeff-Com: -0.472D-01 0.465D+00 0.582D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.468D-01 0.461D+00 0.586D+00
 Gap=     0.398 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=8.76D-03 DE=-3.78D-04 OVMax= 2.64D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  1.01D+00  1.17D+00  1.02D+00
 E= -721.510114234926     Delta-E=       -0.000211052637 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.510114234926     IErMin= 4 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-06 BMatP= 2.99D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
 Coeff-Com: -0.148D-01 0.788D-01 0.170D+00 0.766D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.148D-01 0.787D-01 0.170D+00 0.766D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=6.17D-05 MaxDP=2.45D-03 DE=-2.11D-04 OVMax= 7.38D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.45D-05    CP:  1.01D+00  1.18D+00  1.10D+00  1.17D+00
 E= -721.510123223803     Delta-E=       -0.000008988877 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.510123223803     IErMin= 5 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 9.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-02-0.376D-01-0.320D-01 0.288D+00 0.780D+00
 Coeff:      0.137D-02-0.376D-01-0.320D-01 0.288D+00 0.780D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=2.25D-05 MaxDP=1.21D-03 DE=-8.99D-06 OVMax= 3.74D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  1.01D+00  1.18D+00  1.13D+00  1.24D+00  1.02D+00
 E= -721.510125139720     Delta-E=       -0.000001915917 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.510125139720     IErMin= 6 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-02-0.188D-01-0.203D-01 0.781D-01 0.313D+00 0.646D+00
 Coeff:      0.124D-02-0.188D-01-0.203D-01 0.781D-01 0.313D+00 0.646D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=5.76D-06 MaxDP=3.86D-04 DE=-1.92D-06 OVMax= 1.17D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.97D-06    CP:  1.01D+00  1.18D+00  1.14D+00  1.27D+00  1.08D+00
                    CP:  1.10D+00
 E= -721.510125286744     Delta-E=       -0.000000147024 Rises=F Damp=F
 DIIS: error= 4.92D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.510125286744     IErMin= 7 ErrMin= 4.92D-06
 ErrMax= 4.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-03-0.127D-02-0.215D-02-0.163D-01-0.621D-02 0.242D+00
 Coeff-Com:  0.784D+00
 Coeff:      0.257D-03-0.127D-02-0.215D-02-0.163D-01-0.621D-02 0.242D+00
 Coeff:      0.784D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=1.55D-04 DE=-1.47D-07 OVMax= 7.79D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  1.01D+00  1.18D+00  1.14D+00  1.28D+00  1.10D+00
                    CP:  1.22D+00  1.22D+00
 E= -721.510125310317     Delta-E=       -0.000000023573 Rises=F Damp=F
 DIIS: error= 2.98D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.510125310317     IErMin= 8 ErrMin= 2.98D-06
 ErrMax= 2.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 1.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.257D-04 0.193D-02 0.182D-02-0.199D-01-0.485D-01 0.247D-01
 Coeff-Com:  0.406D+00 0.634D+00
 Coeff:     -0.257D-04 0.193D-02 0.182D-02-0.199D-01-0.485D-01 0.247D-01
 Coeff:      0.406D+00 0.634D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=9.23D-07 MaxDP=6.56D-05 DE=-2.36D-08 OVMax= 2.37D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.38D-07    CP:  1.01D+00  1.18D+00  1.14D+00  1.28D+00  1.10D+00
                    CP:  1.27D+00  1.32D+00  1.15D+00
 E= -721.510125315542     Delta-E=       -0.000000005225 Rises=F Damp=F
 DIIS: error= 6.09D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.510125315542     IErMin= 9 ErrMin= 6.09D-07
 ErrMax= 6.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 5.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-04 0.803D-03 0.864D-03-0.529D-02-0.159D-01-0.217D-01
 Coeff-Com:  0.464D-01 0.191D+00 0.804D+00
 Coeff:     -0.380D-04 0.803D-03 0.864D-03-0.529D-02-0.159D-01-0.217D-01
 Coeff:      0.464D-01 0.191D+00 0.804D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=4.26D-05 DE=-5.22D-09 OVMax= 9.06D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.01D+00  1.18D+00  1.14D+00  1.28D+00  1.11D+00
                    CP:  1.28D+00  1.39D+00  1.32D+00  1.26D+00
 E= -721.510125315912     Delta-E=       -0.000000000370 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.510125315912     IErMin=10 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 2.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.791D-04 0.997D-04 0.401D-03 0.191D-03-0.877D-02
 Coeff-Com: -0.257D-01-0.137D-01 0.239D+00 0.808D+00
 Coeff:     -0.124D-04 0.791D-04 0.997D-04 0.401D-03 0.191D-03-0.877D-02
 Coeff:     -0.257D-01-0.137D-01 0.239D+00 0.808D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=8.90D-06 DE=-3.70D-10 OVMax= 2.75D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.27D-08    CP:  1.01D+00  1.18D+00  1.14D+00  1.28D+00  1.11D+00
                    CP:  1.29D+00  1.41D+00  1.38D+00  1.36D+00  1.03D+00
 E= -721.510125315948     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 4.66D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.510125315948     IErMin=11 ErrMin= 4.66D-08
 ErrMax= 4.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-05-0.737D-04-0.852D-04 0.635D-03 0.172D-02 0.533D-03
 Coeff-Com: -0.917D-02-0.219D-01-0.323D-01 0.137D+00 0.924D+00
 Coeff:      0.224D-05-0.737D-04-0.852D-04 0.635D-03 0.172D-02 0.533D-03
 Coeff:     -0.917D-02-0.219D-01-0.323D-01 0.137D+00 0.924D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=4.93D-08 MaxDP=3.59D-06 DE=-3.64D-11 OVMax= 1.26D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.01D+00  1.18D+00  1.14D+00  1.28D+00  1.11D+00
                    CP:  1.29D+00  1.41D+00  1.40D+00  1.40D+00  1.13D+00
                    CP:  1.26D+00
 E= -721.510125315953     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -721.510125315953     IErMin=12 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-13 BMatP= 1.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-05-0.283D-04-0.340D-04 0.159D-03 0.491D-03 0.833D-03
 Coeff-Com: -0.360D-03-0.525D-02-0.307D-01-0.360D-01 0.288D+00 0.783D+00
 Coeff:      0.167D-05-0.283D-04-0.340D-04 0.159D-03 0.491D-03 0.833D-03
 Coeff:     -0.360D-03-0.525D-02-0.307D-01-0.360D-01 0.288D+00 0.783D+00
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=9.90D-09 MaxDP=2.80D-07 DE=-5.00D-12 OVMax= 4.58D-07

 SCF Done:  E(RwB97XD) =  -721.510125316     A.U. after   12 cycles
            NFock= 12  Conv=0.99D-08     -V/T= 2.0059
 KE= 7.172662353362D+02 PE=-2.453565290704D+03 EE= 6.387353485495D+02
 Leave Link  502 at Fri Aug 13 10:48:02 2021, MaxMem=  5368709120 cpu:             416.2 elap:              52.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.29363779D+02

 Leave Link  801 at Fri Aug 13 10:48:03 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.29D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.81D-01 1.31D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 3.13D-02 2.73D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.40D-03 1.17D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 9.96D-05 1.94D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 3.11D-06 3.43D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 1.01D-07 5.30D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 2.26D-09 9.55D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 4.38D-11 1.43D-06.
     10 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 5.97D-13 1.72D-07.
      2 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 7.00D-15 1.78D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   111 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.895330D+02
      2 -0.826582D+00  0.741941D+02
      3 -0.233726D+01 -0.211619D+01  0.630541D+02
 Isotropic polarizability for W=    0.088559       75.59 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.942951D+02 -0.166143D+02 -0.145147D+02
      2   0.535342D+02  0.112121D+02  0.490949D+01
      3   0.407609D+02  0.540211D+01  0.960517D+01
      4  -0.218529D+02 -0.137831D+02 -0.172660D+02
      5  -0.467700D+01 -0.181751D+02 -0.449845D+02
      6  -0.436509D+01  0.125476D+02  0.950183D+00
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.351068D+01  0.104707D+01 -0.594400D+00
      2   0.108188D+01 -0.822350D+01 -0.285945D+02
      3   0.799139D+01  0.152194D+02  0.657375D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.909044D+00  0.763813D+01  0.445192D+01
      2  -0.983766D+01 -0.129010D+02 -0.857454D+02
      3  -0.523861D+01  0.673173D+02  0.138100D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.105214D+01 -0.807177D+00 -0.194758D+01
      2  -0.807177D+00  0.181698D+01  0.104027D+01
      3  -0.194758D+01  0.104027D+01  0.109609D+01
 OR G Eigenvalues:    -2.2097     0.7134     3.3573  Iso=    -0.6203
 Eigenvectors:
   (1)   0.866902   0.045536   0.496394
   (2)   0.292176   0.760409  -0.580010
   (3)  -0.403874   0.647846   0.645895
 w=    0.088559 a.u., Optical Rotation Beta=     -0.6203 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -259.63 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 5.05D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 9.99D+02
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 3.84D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 3.47D-02 3.42D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 9.09D-04 5.91D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 1.27D-05 4.45D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 1.08D-07 4.37D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 7.16D-10 3.34D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 4.43D-12 2.70D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 2.40D-14 1.88D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.17D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 2.17D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.24D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.895330D+02 -0.826582D+00 -0.233726D+01
      2  -0.826582D+00  0.741941D+02 -0.211619D+01
      3  -0.233726D+01 -0.211619D+01  0.630541D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.351068D+01  0.104707D+01 -0.594400D+00
      2   0.108188D+01 -0.822350D+01 -0.285945D+02
      3   0.799139D+01  0.152194D+02  0.657375D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.942951D+02 -0.166143D+02 -0.145147D+02
      2   0.535342D+02  0.112121D+02  0.490949D+01
      3   0.407609D+02  0.540211D+01  0.960517D+01
      4  -0.218529D+02 -0.137831D+02 -0.172660D+02
      5  -0.467700D+01 -0.181751D+02 -0.449845D+02
      6  -0.436509D+01  0.125476D+02  0.950183D+00
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.102466D+02 -0.224495D+01 -0.137349D+01 -0.520946D+01 -0.215352D+01
      2  -0.224495D+01  0.302364D+00  0.213758D+00 -0.215352D+01  0.382694D+01
      3  -0.137349D+01  0.213758D+00 -0.454516D+00 -0.507457D+00 -0.144717D-01
                 6             7             8             9            10 
      1  -0.507457D+00 -0.430788D+01 -0.180282D+00 -0.145008D+01 -0.175642D+02
      2  -0.144717D-01 -0.180282D+00 -0.111413D+01 -0.935848D+00  0.183278D+01
      3  -0.147727D+01 -0.145008D+01 -0.935848D+00  0.470951D+01 -0.239773D+00
                11            12            13            14            15 
      1   0.183278D+01 -0.239773D+00  0.411255D+01 -0.327858D+01  0.293322D-01
      2  -0.282735D+01 -0.494457D+00 -0.327858D+01  0.611884D-01 -0.803688D+00
      3  -0.494457D+00 -0.112259D+01  0.293322D-01 -0.803688D+00  0.292582D+01
                16            17            18            19            20 
      1  -0.955988D+00 -0.253890D+00 -0.232432D+01 -0.118671D+01  0.129331D+01
      2  -0.253890D+00 -0.157331D+01  0.255507D+01  0.129331D+01  0.539350D+00
      3  -0.232432D+01  0.255507D+01 -0.703173D+01  0.126708D+01 -0.157507D+00
                21            22            23            24            25 
      1   0.126708D+01  0.493936D+01  0.591523D+00  0.334753D+00  0.479964D+01
      2  -0.157507D+00  0.591523D+00 -0.159221D+01 -0.603754D+00 -0.121040D+00
      3   0.880096D+00  0.334753D+00 -0.603754D+00  0.207064D+01  0.149572D+01
                26            27            28            29            30 
      1  -0.121040D+00  0.149572D+01  0.496476D+01  0.401511D+00 -0.316362D+00
      2  -0.641220D-01  0.272301D+01  0.401511D+00  0.124611D+01  0.214458D-01
      3   0.272301D+01 -0.479432D+01 -0.316362D+00  0.214458D-01 -0.115039D+01
                31            32            33            34            35 
      1  -0.152003D+01 -0.127512D-01 -0.681262D+00 -0.481862D+00 -0.716134D+00
      2  -0.127512D-01  0.245850D+01 -0.121513D+01 -0.716134D+00 -0.309116D+01
      3  -0.681262D+00 -0.121513D+01 -0.159440D+01 -0.137782D+01 -0.189972D+01
                36            37            38            39            40 
      1  -0.137782D+01  0.188883D+01 -0.570113D-01 -0.790501D+00  0.171319D+01
      2  -0.189972D+01 -0.570113D-01 -0.156986D+01  0.152092D+01 -0.302691D+01
      3  -0.207563D+01 -0.790501D+00  0.152092D+01 -0.153165D+00  0.130319D+01
                41            42            43            44            45 
      1  -0.302691D+01  0.130319D+01 -0.731715D+00  0.180811D+01 -0.432593D+00
      2   0.480120D+01 -0.899798D+00  0.180811D+01 -0.104896D+01 -0.470914D+00
      3  -0.899798D+00  0.288898D+00 -0.432593D+00 -0.470914D+00  0.465799D+00
                46            47            48            49            50 
      1   0.471549D+01 -0.396770D+01  0.139125D+01 -0.600688D+01  0.414979D+01
      2  -0.396770D+01  0.311463D+01 -0.103572D+01  0.414979D+01 -0.109370D+02
      3   0.139125D+01 -0.103572D+01  0.110167D+01 -0.667843D+00  0.181496D+01
                51            52            53            54            55 
      1  -0.667843D+00  0.160192D+01 -0.860892D+00  0.198693D+01  0.617628D+01
      2   0.181496D+01 -0.860892D+00  0.134661D+01 -0.277515D+01  0.109866D+01
      3  -0.249918D+01  0.198693D+01 -0.277515D+01  0.220974D+01 -0.239285D+01
                56            57            58            59            60 
      1   0.109866D+01 -0.239285D+01 -0.149065D+01  0.354070D+01  0.437061D+00
      2   0.270318D+01 -0.593804D+00  0.354070D+01 -0.392765D+00 -0.646586D+00
      3  -0.593804D+00  0.151493D+01  0.437061D+00 -0.646586D+00 -0.219281D-01
                61            62            63            64            65 
      1  -0.245408D+01 -0.879106D+00  0.175344D+01 -0.477489D+00 -0.701716D+00
      2  -0.879106D+00 -0.209433D+00  0.124616D+01 -0.701716D+00 -0.375225D+00
      3   0.175344D+01  0.124616D+01 -0.278830D+01  0.906664D+00  0.506674D-01
                66            67            68            69            70 
      1   0.906664D+00 -0.138151D+01 -0.372157D+00  0.157552D-01  0.999910D+00
      2   0.506674D-01 -0.372157D+00 -0.117379D+01  0.145607D+01  0.665660D-01
      3  -0.822803D+00  0.157552D-01  0.145607D+01 -0.170823D+01 -0.244873D+00
                71            72            73            74            75 
      1   0.665660D-01 -0.244873D+00 -0.383733D+00  0.432946D+00 -0.783969D+00
      2   0.204522D+01 -0.172239D+01  0.432946D+00  0.121638D+00  0.149735D-01
      3  -0.172239D+01  0.685057D+01 -0.783969D+00  0.149735D-01  0.801866D+00
                76            77            78            79            80 
      1   0.152724D+01  0.478932D+00 -0.123696D+00 -0.184527D+01 -0.124527D+00
      2   0.478932D+00  0.925858D-01 -0.908312D+00 -0.124527D+00 -0.981133D+00
      3  -0.123696D+00 -0.908312D+00  0.136094D+01  0.109248D+01  0.230339D-01
                81            82            83            84            85 
      1   0.109248D+01  0.201686D+00 -0.771435D+00  0.160197D+00 -0.250992D+01
      2   0.230339D-01 -0.771435D+00  0.395904D+00  0.932461D-01  0.155320D+01
      3  -0.725593D+01  0.160197D+00  0.932461D-01  0.193845D+00  0.244944D+00
                86            87            88            89            90 
      1   0.155320D+01  0.244944D+00  0.119710D+01 -0.668201D-01  0.370663D+00
      2  -0.675768D+01 -0.723389D+00 -0.668201D-01  0.321182D+00 -0.769704D+00
      3  -0.723389D+00 -0.871496D+00  0.370663D+00 -0.769704D+00 -0.384522D+00
                91            92            93            94            95 
      1  -0.213386D+01  0.157061D+01  0.964634D+00  0.384446D+01 -0.428696D+00
      2   0.157061D+01 -0.119548D+01  0.120071D-02 -0.428696D+00  0.412184D+01
      3   0.964634D+00  0.120071D-02 -0.424037D+00 -0.116460D+01 -0.906809D+00
                96            97            98            99           100 
      1  -0.116460D+01  0.741562D-01 -0.224535D+00  0.290835D+00 -0.629623D+01
      2  -0.906809D+00 -0.224535D+00 -0.865524D+00  0.798453D+00  0.667216D+00
      3   0.153450D+01  0.290835D+00  0.798453D+00 -0.133365D+01 -0.662275D+00
               101           102           103           104           105 
      1   0.667216D+00 -0.662275D+00  0.207686D+01 -0.121093D+01 -0.104028D+00
      2  -0.334993D+01 -0.286552D+00 -0.121093D+01  0.241731D+01  0.129631D+00
      3  -0.286552D+00 -0.641985D+00 -0.104028D+00  0.129631D+00  0.689579D+00
               106           107           108           109           110 
      1  -0.126343D+01 -0.118345D+00 -0.108568D+00  0.938767D+00  0.954776D+00
      2  -0.118345D+00 -0.198963D+00  0.730221D+00  0.954776D+00  0.116906D+01
      3  -0.108568D+00  0.730221D+00 -0.129941D+00  0.713365D+00  0.589777D+00
               111           112           113           114           115 
      1   0.713365D+00  0.859937D+00  0.834972D+00  0.487343D+00  0.111533D+01
      2   0.589777D+00  0.834972D+00  0.370882D+01  0.214309D+01  0.999039D+00
      3   0.143391D+01  0.487343D+00  0.214309D+01  0.230609D+01  0.130534D+01
               116           117           118           119           120 
      1   0.999039D+00  0.130534D+01 -0.109015D+01 -0.508999D+00  0.115605D+01
      2   0.347081D+01  0.314447D+01 -0.508999D+00 -0.274387D+00  0.620552D-01
      3   0.314447D+01  0.358926D+01  0.115605D+01  0.620552D-01 -0.115683D+01
               121           122           123           124           125 
      1  -0.955146D+00 -0.665579D+00  0.396505D+00  0.225217D+01  0.671857D+00
      2  -0.665579D+00 -0.634958D+00  0.117819D+01  0.671857D+00  0.196291D+01
      3   0.396505D+00  0.117819D+01 -0.300396D+01 -0.235715D+01 -0.264668D+01
               126 
      1  -0.235715D+01
      2  -0.264668D+01
      3   0.796915D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.436762D+00 -0.895808D-01  0.469049D+00  0.691794D+00 -0.387531D+01
      2   0.488738D+01 -0.170076D+01  0.484541D+00 -0.289007D-01 -0.724941D+00
      3  -0.580866D+01  0.495974D+01  0.233740D+01  0.115324D+02  0.475933D+01
                 6             7             8             9            10 
      1  -0.408471D+01 -0.144871D+01  0.171226D+01  0.448155D+01 -0.846263D+00
      2   0.557096D+00 -0.100718D+02  0.987920D+00 -0.314148D+01 -0.490719D+01
      3   0.924543D-01  0.127835D+01 -0.103738D+01  0.305580D+00  0.123105D+02
                11            12            13            14            15 
      1   0.111725D+01 -0.137029D+01  0.304692D+01 -0.134656D+00 -0.821728D+01
      2   0.142028D+01  0.811072D+01 -0.103607D+01  0.112623D+01 -0.754900D+01
      3  -0.131423D+02 -0.158323D+01  0.766594D+01  0.173338D+01 -0.252910D+01
                16            17            18            19            20 
      1  -0.420522D+00  0.711497D+01 -0.170057D+01 -0.204725D+00 -0.813028D-02
      2  -0.918479D+01 -0.806908D+01  0.205996D+02  0.100890D+02  0.518740D+00
      3   0.438999D+00 -0.538204D+01  0.824045D+01 -0.525666D+01 -0.811942D+01
                21            22            23            24            25 
      1   0.312825D-01 -0.311676D+01 -0.128694D+01  0.113158D+01  0.328986D+00
      2   0.482517D+01  0.173561D+00 -0.518272D+00 -0.688481D+00 -0.434212D+01
      3  -0.132147D+01 -0.481514D-01  0.134963D+01  0.240379D+01 -0.183140D+01
                26            27            28            29            30 
      1   0.336631D+01  0.374893D+00 -0.221952D+00  0.731806D+00  0.177975D+01
      2   0.147365D+01 -0.315006D+01 -0.167206D+01 -0.394356D+00  0.271071D+01
      3   0.139341D+01 -0.757405D+00  0.175208D+02 -0.387360D+01  0.996008D+00
                31            32            33            34            35 
      1   0.188415D+01  0.581222D+01 -0.208306D+01  0.275491D+01  0.784996D+01
      2  -0.447136D+00 -0.346346D+00  0.267341D+00 -0.378179D+01  0.136767D-01
      3   0.725687D+00 -0.217154D+01 -0.128631D+01  0.122715D+01  0.137993D-01
                36            37            38            39            40 
      1   0.525198D+01  0.144821D+01  0.138796D+01 -0.299706D+01  0.172992D+01
      2  -0.676652D+00 -0.115093D+02  0.125633D+00 -0.446292D+01 -0.390370D+01
      3  -0.315101D+01  0.885409D+01  0.314947D+01 -0.387007D+00  0.633513D+01
                41            42            43            44            45 
      1   0.639341D+01  0.493489D+01 -0.369576D+00  0.587725D+01 -0.659639D+01
      2  -0.975531D+00  0.444339D+01 -0.143481D+02  0.156403D+01  0.632123D+01
      3  -0.137427D+02 -0.136446D+01  0.147508D+01 -0.285953D+01 -0.692850D+00
                46            47            48            49            50 
      1  -0.266209D+00  0.107308D+01  0.418985D+01  0.620488D+00 -0.288142D+01
      2   0.236009D+01 -0.778327D+00  0.679294D+01  0.435768D+01  0.267039D+01
      3  -0.916014D-01 -0.849689D+01  0.132426D+01  0.428956D+01  0.216373D+02
                51            52            53            54            55 
      1  -0.936567D+01  0.109250D+00  0.195688D+01  0.257944D+01  0.227057D+01
      2  -0.729076D+01  0.283943D+01 -0.544335D+01  0.303964D+01  0.226310D+01
      3  -0.246437D+01 -0.106875D-01 -0.166199D+01  0.529298D+01  0.542676D+01
                56            57            58            59            60 
      1  -0.468191D+01 -0.226774D+01 -0.484088D+01  0.220718D+01 -0.205417D+01
      2  -0.276723D+01  0.736919D+01 -0.706112D+00  0.863155D+00  0.195279D+00
      3  -0.146521D+02 -0.862876D-01 -0.114376D+02  0.535391D+01  0.320924D+01
                61            62            63            64            65 
      1  -0.983029D+00  0.304163D+01  0.200958D+01 -0.228406D+00 -0.588867D+00
      2   0.407459D+01  0.175043D+01 -0.791377D+01  0.795103D+00  0.213595D+00
      3  -0.151850D+01  0.255848D+01 -0.195094D+01  0.125892D-01  0.127529D+00
                66            67            68            69            70 
      1  -0.144313D+00  0.312171D+00 -0.114289D+01 -0.378702D+00 -0.132892D+00
      2   0.186821D-01  0.936742D+00  0.988786D+00 -0.542653D+00 -0.306244D+01
      3   0.323418D+00  0.236033D+01  0.335262D+00 -0.834039D+00 -0.897786D+00
                71            72            73            74            75 
      1   0.325287D+01  0.638975D+00 -0.117506D+01 -0.681257D+00  0.402936D+00
      2  -0.726390D+00  0.265435D+01  0.177166D+01  0.363152D+00  0.300297D+00
      3  -0.374624D+00  0.594702D+00  0.437388D+00 -0.150191D+01  0.245395D+00
                76            77            78            79            80 
      1  -0.740682D+00 -0.740965D+00  0.741026D+00  0.807113D+00  0.263647D+01
      2   0.152718D+01  0.121909D+01 -0.127085D+01 -0.508813D+01 -0.344530D+00
      3   0.295564D+00  0.866801D-02 -0.656221D+00  0.103359D+01 -0.266345D+00
                81            82            83            84            85 
      1  -0.499694D+01  0.107835D+01 -0.652310D+00  0.650694D+00 -0.167773D+01
      2   0.679951D+01  0.976078D-01 -0.140257D+00  0.131065D+01 -0.151379D+01
      3  -0.572300D+00 -0.306412D+01 -0.121598D+01 -0.578986D+00  0.515269D+01
                86            87            88            89            90 
      1   0.394086D+01 -0.208617D+01  0.740076D+00 -0.240704D+00 -0.915532D-02
      2   0.168139D+01  0.469840D+00 -0.680771D+00  0.284840D+00  0.442857D+00
      3  -0.540726D+01 -0.551765D+00 -0.150573D+01  0.258825D+00 -0.856110D+00
                91            92            93            94            95 
      1  -0.362374D+01  0.386217D+01  0.441823D+00  0.473647D+01 -0.376524D+01
      2  -0.279302D+01  0.223388D+01 -0.168592D+01  0.930035D+00 -0.351129D+01
      3  -0.833415D+01  0.841979D+01  0.143802D+01  0.109651D+02 -0.129523D+02
                96            97            98            99           100 
      1  -0.211092D+01 -0.795542D-02  0.738163D+00  0.114660D+01  0.203780D+01
      2   0.288881D+01 -0.167444D+01  0.204889D+01 -0.696004D+00  0.138846D+01
      3  -0.339528D+00  0.110611D+01  0.540092D+00 -0.113640D+01 -0.211077D+02
               101           102           103           104           105 
      1  -0.420668D+00  0.228897D+01 -0.148030D+00  0.803501D+00 -0.107662D+01
      2  -0.371589D+00  0.629828D+00 -0.253400D-01  0.379971D+00 -0.105736D+01
      3  -0.189625D+01 -0.203524D+01  0.458657D+01 -0.240442D+00 -0.378110D+00
               106           107           108           109           110 
      1   0.290085D+00 -0.101085D+00  0.675362D+00 -0.812375D+00 -0.120424D+01
      2  -0.158478D+01 -0.127749D+01 -0.221282D+00 -0.871522D-01  0.373071D+00
      3  -0.378477D+01 -0.252463D+00  0.680564D+00  0.128534D+01  0.669926D+00
               111           112           113           114           115 
      1  -0.328998D+01 -0.720183D+00 -0.305861D+01 -0.496506D+01 -0.217306D+01
      2   0.772815D+00 -0.439468D+00  0.403388D+00  0.717405D+00 -0.144178D+01
      3   0.436713D+00  0.269905D+01  0.353702D-01  0.151189D+00  0.258126D+01
               116           117           118           119           120 
      1  -0.391981D+01 -0.695463D+01  0.107037D+00  0.154688D+00 -0.184968D+00
      2   0.675390D+00  0.119983D+01 -0.384985D+01 -0.152764D+00  0.434827D+01
      3   0.630725D+00  0.167453D+01 -0.177163D+01 -0.152542D+01 -0.521084D-01
               121           122           123           124           125 
      1  -0.611409D+00 -0.121420D+01 -0.191010D+01  0.923849D-01  0.381226D+01
      2   0.175311D+00 -0.325601D+01  0.885995D+01  0.358268D+01  0.747448D+01
      3  -0.358107D+00 -0.111103D+01  0.337887D+01  0.408330D+00  0.643904D+01
               126 
      1   0.204242D+01
      2  -0.240893D+02
      3  -0.767180D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.490759D+02  0.607666D+01  0.300968D+01  0.120229D+02  0.145397D+02
      2   0.241092D+02 -0.293582D+01 -0.259644D+01 -0.447459D+01 -0.151751D+02
      3   0.249666D+02 -0.314084D+01 -0.413243D+00 -0.754828D+01  0.635480D+00
      4   0.179852D+01 -0.998366D+01 -0.132533D+01  0.110049D+02 -0.243583D+01
      5   0.108242D+00 -0.182388D+01 -0.581756D+01  0.152960D+01 -0.628217D+00
      6   0.268749D+01  0.395146D+00  0.121076D+00 -0.106549D-01  0.138936D+00
                 6             7             8             9            10 
      1  -0.296328D+00  0.106125D+02 -0.284786D-01  0.102857D+02  0.103875D+03
      2  -0.256928D+01 -0.624903D+01 -0.874697D+00  0.213329D+01 -0.513800D+02
      3   0.286561D+01 -0.436344D+01  0.903176D+00 -0.124190D+02 -0.524954D+02
      4  -0.356130D+00  0.473916D+01  0.286911D+01  0.205039D+01  0.161099D+00
      5   0.876453D+00  0.396262D+01 -0.710491D-01 -0.368363D+01  0.454377D+01
      6   0.343169D+01  0.987072D+00  0.145461D+01 -0.116980D+01  0.685576D+00
                11            12            13            14            15 
      1  -0.905630D+01  0.158085D+01 -0.190580D+02  0.155769D+01 -0.343858D+01
      2   0.680673D+01 -0.181048D+01  0.157251D+02  0.162563D+02  0.137629D+01
      3   0.224957D+01  0.229631D+00  0.333294D+01 -0.178140D+02  0.206229D+01
      4   0.290777D+02  0.431023D+01  0.309171D+02  0.550122D+01  0.576389D+01
      5   0.372692D+01  0.164173D+02  0.250789D+00  0.595005D+01 -0.138009D+02
      6   0.705854D+00  0.715267D+00  0.218529D+01  0.310726D+01  0.102584D+02
                16            17            18            19            20 
      1  -0.235857D+00 -0.175274D+01  0.357662D+01  0.329253D+00  0.230350D+01
      2  -0.429121D+01 -0.215874D+01 -0.105074D+02  0.203833D+01  0.264889D+00
      3   0.452706D+01  0.391147D+01  0.693075D+01 -0.236758D+01 -0.256839D+01
      4   0.289784D+01  0.846154D+01 -0.126343D+02  0.454932D-01  0.680941D+01
      5   0.242797D+02 -0.126414D+02  0.385827D+02  0.530248D+01 -0.509039D+00
      6  -0.110347D+00  0.130085D+02  0.102659D+02  0.687148D+00 -0.136573D+01
                21            22            23            24            25 
      1   0.756865D+00 -0.348765D+01  0.440989D+01 -0.456778D+01 -0.903580D+01
      2  -0.191628D+01  0.248614D+01 -0.340036D+01 -0.290492D+01  0.306621D+01
      3   0.115942D+01  0.100151D+01 -0.100954D+01  0.747270D+01  0.596959D+01
      4  -0.151161D+01 -0.675722D+01 -0.629168D+01  0.388281D+00 -0.469074D+01
      5   0.458493D+01  0.382127D+00  0.464725D+00 -0.800272D+00  0.715809D+00
      6  -0.254578D+00  0.199986D+01  0.272619D+00 -0.795457D+01 -0.131305D+01
                26            27            28            29            30 
      1  -0.556816D+01  0.398522D+01  0.375852D+01 -0.360875D+01 -0.176407D+01
      2  -0.153061D+01  0.982947D+01 -0.391455D+01  0.551931D+01  0.186431D+01
      3   0.709877D+01 -0.138147D+02  0.156026D+00 -0.191056D+01 -0.100235D+00
      4  -0.355730D+01 -0.204455D+00  0.765261D+01 -0.386206D+01 -0.161268D+01
      5   0.103957D+01 -0.103198D+01 -0.119797D+01 -0.189993D+01  0.428333D+01
      6   0.753302D+00  0.436569D+01 -0.973974D+00 -0.101632D+01 -0.476312D+01
                31            32            33            34            35 
      1   0.224825D+01 -0.116350D+02  0.622594D+01  0.199822D+01  0.875908D+01
      2  -0.244266D-01  0.200014D+02 -0.522118D+01 -0.177092D+00 -0.915860D+01
      3  -0.222382D+01 -0.836643D+01 -0.100477D+01 -0.182113D+01  0.399514D+00
      4   0.230274D+01  0.452548D+01 -0.281605D+01 -0.126303D+01 -0.253217D+01
      5  -0.159004D+01 -0.157797D+01 -0.868539D+00  0.192238D+01 -0.105537D+01
      6  -0.490042D+01 -0.889001D+01  0.574811D+00 -0.590817D+01 -0.712417D+01
                36            37            38            39            40 
      1   0.395769D+01 -0.561207D+01 -0.835045D+01 -0.134867D+01  0.777257D+01
      2  -0.712056D+01 -0.673467D+00  0.103113D+02 -0.359366D+01 -0.835890D+00
      3   0.316286D+01  0.628554D+01 -0.196081D+01  0.494234D+01 -0.693668D+01
      4  -0.352883D+01  0.480798D+01 -0.184550D+02  0.607208D+01 -0.268538D+02
      5  -0.290455D+01 -0.314972D+01  0.751919D+01 -0.100579D+02  0.141070D+02
      6  -0.119057D+02  0.108684D+01  0.102258D+00  0.342460D+01 -0.942652D+00
                41            42            43            44            45 
      1  -0.395462D-01  0.841281D+00  0.151693D+01  0.624803D+01 -0.322496D+01
      2  -0.135226D+02 -0.639162D+01 -0.294994D+01  0.116745D+01 -0.141097D+01
      3   0.135621D+02  0.555033D+01  0.143300D+01 -0.741548D+01  0.463593D+01
      4   0.276726D+02 -0.368553D+01  0.144417D+02  0.281969D+01  0.224241D+01
      5  -0.489237D+01  0.796187D+01 -0.299315D+01  0.146231D+01  0.601778D+01
      6   0.525810D+01 -0.844055D+01  0.115715D+01  0.275793D+01  0.527981D+01
                46            47            48            49            50 
      1   0.254818D+02 -0.954733D+01  0.376920D+01 -0.135601D+02 -0.110038D+02
      2  -0.865743D+01 -0.216543D+01 -0.267284D+01 -0.872119D+00  0.333940D+02
      3  -0.168244D+02  0.117128D+02 -0.109636D+01  0.144322D+02 -0.223902D+02
      4  -0.264913D+02  0.278611D+02 -0.600703D+01  0.340656D+02 -0.538463D+02
      5   0.101816D+02 -0.674958D+01  0.137046D+02 -0.756226D+01  0.104507D+02
      6  -0.276824D+01  0.214805D+01 -0.578889D+01  0.422699D+01 -0.607381D+01
                51            52            53            54            55 
      1   0.225699D+01  0.397157D+01  0.822029D+00 -0.133307D+01  0.395981D+02
      2  -0.443970D+00 -0.185864D+01 -0.138788D+01 -0.125992D+01 -0.235782D+02
      3  -0.181302D+01 -0.211293D+01  0.565850D+00  0.259298D+01 -0.160198D+02
      4   0.828571D+01 -0.690697D+01  0.584274D+01 -0.138415D+02  0.167700D+02
      5  -0.153868D+02  0.150876D+02 -0.138132D+02  0.108733D+02 -0.137090D+02
      6   0.140212D+02 -0.653746D+01  0.119374D+02 -0.613608D+01 -0.272393D+01
                56            57            58            59            60 
      1   0.446210D+01 -0.699563D+01 -0.591011D+01  0.102613D+02  0.287277D+01
      2   0.256489D+00  0.874886D+01  0.693037D+01 -0.231286D+01 -0.443414D+00
      3  -0.471859D+01 -0.175323D+01 -0.102026D+01 -0.794840D+01 -0.242935D+01
      4   0.198731D+02 -0.538283D+01  0.188694D+02  0.638183D+01 -0.253659D+01
      5  -0.442648D+01  0.164527D+02 -0.124024D+01 -0.410622D+01  0.137090D+01
      6  -0.204450D+01  0.403614D+01 -0.868041D+00 -0.193390D+01  0.677915D+01
                61            62            63            64            65 
      1  -0.316453D+01 -0.161293D+01  0.173720D+01 -0.377356D+00 -0.162434D+00
      2   0.426642D+01  0.131382D+01 -0.109414D+02 -0.339156D+01 -0.710957D+00
      3  -0.110189D+01  0.299107D+00  0.920416D+01  0.376891D+01  0.873390D+00
      4  -0.669225D+01 -0.596007D+01  0.665708D+01  0.189329D+00  0.843345D+00
      5   0.158542D+02  0.599447D+01 -0.177348D+02 -0.115657D+01 -0.120746D+01
      6   0.222798D+01  0.566416D+01 -0.393959D+01 -0.149797D+01 -0.517649D+00
                66            67            68            69            70 
      1   0.987580D+00 -0.206219D-01 -0.434414D+01  0.411273D+01  0.193187D+01
      2   0.108776D+01 -0.105955D+01 -0.544832D+00  0.214168D+01  0.373421D+00
      3  -0.207534D+01  0.108018D+01  0.488897D+01 -0.625442D+01 -0.230530D+01
      4  -0.655247D+00  0.281879D+01  0.499472D+00  0.102662D+00 -0.745917D+00
      5   0.453798D+01 -0.145912D+01  0.915570D-01  0.122127D+00  0.425743D+01
      6   0.201487D+00 -0.827288D+00 -0.432458D+01  0.760629D+01  0.768705D+00
                71            72            73            74            75 
      1   0.329727D+01 -0.171796D+02  0.338286D+01 -0.724373D+00  0.222353D+01
      2   0.403573D+01 -0.132282D+02 -0.452329D+01  0.489186D-01  0.657661D+00
      3  -0.733300D+01  0.304078D+02  0.114043D+01  0.675455D+00 -0.288119D+01
      4   0.878813D+00 -0.346018D+00 -0.293254D+00  0.134965D+01  0.737724D+00
      5  -0.502337D+00  0.132417D+01 -0.978098D+00  0.118248D+00  0.521517D+01
      6   0.579730D+01 -0.655219D+01 -0.195543D+00 -0.525826D+00 -0.372415D+00
                76            77            78            79            80 
      1  -0.333933D+01 -0.420911D+01  0.251526D+01  0.570243D+01 -0.113058D+00
      2   0.134943D+01  0.167055D+01  0.170117D+01 -0.406152D+00  0.125104D+01
      3   0.198990D+01  0.253856D+01 -0.421643D+01 -0.529628D+01 -0.113798D+01
      4  -0.413527D+00 -0.437787D+00  0.119866D+01  0.153994D+01  0.819058D+00
      5   0.462019D-01  0.958917D+00 -0.144248D+01  0.224367D+01 -0.455416D-01
      6  -0.534636D+00 -0.687774D+00  0.390795D+01 -0.878872D+00  0.380038D+01
                81            82            83            84            85 
      1  -0.200942D+02  0.155272D+01  0.264977D+01 -0.700851D-01  0.960811D+01
      2  -0.890557D+01  0.184866D+01 -0.318230D+01  0.460574D+00 -0.872685D+01
      3   0.289998D+02 -0.340139D+01  0.532528D+00 -0.390489D+00 -0.881261D+00
      4  -0.148856D+01 -0.920511D+00  0.621658D+01  0.672392D+00  0.244541D+01
      5   0.708097D+01 -0.419390D+00  0.107288D+01  0.202396D+01  0.321866D+00
      6   0.426645D+01  0.219808D+00 -0.452454D+00 -0.525765D+00 -0.109693D+01
                86            87            88            89            90 
      1  -0.217485D+02 -0.296143D+01 -0.214116D+01  0.264441D+00 -0.435592D+01
      2   0.293717D+02  0.211336D+01  0.184282D+01 -0.884124D+00  0.233280D+01
      3  -0.762311D+01  0.848076D+00  0.298340D+00  0.619682D+00  0.202312D+01
      4   0.489365D+01  0.425208D+00  0.141232D+00 -0.604326D+00  0.166618D+00
      5   0.214317D+00  0.554905D+00  0.805902D+00  0.539495D+00  0.333059D+00
      6   0.468989D+01  0.434011D+01 -0.164452D+01  0.469139D+01  0.781811D+00
                91            92            93            94            95 
      1  -0.124331D+02  0.561607D+01  0.158327D+01  0.130453D+02 -0.890955D+01
      2   0.959380D+01 -0.257147D+01 -0.293626D+01 -0.742642D+01  0.983560D+01
      3   0.283930D+01 -0.304460D+01  0.135299D+01 -0.561889D+01 -0.926047D+00
      4   0.149017D+01 -0.311142D+01  0.143038D+01  0.396171D+01  0.143106D+02
      5   0.365314D+01  0.166626D+00 -0.378183D+01 -0.463376D+01 -0.292868D+01
      6   0.192082D+01  0.156581D+00 -0.308493D-01 -0.281554D+01 -0.480254D+01
                96            97            98            99           100 
      1  -0.473960D+00  0.147789D+01  0.242368D+01 -0.295502D+01  0.431825D+01
      2   0.565094D+00 -0.937815D+00 -0.179265D+01  0.999919D+00  0.176760D+01
      3  -0.911341D-01 -0.540073D+00 -0.631035D+00  0.195510D+01 -0.608585D+01
      4  -0.501566D+01 -0.230994D+00 -0.228298D+01  0.227426D+01 -0.123619D+02
      5   0.587591D+01  0.164699D+01  0.231268D+01 -0.210529D+01 -0.171415D+01
      6   0.389846D+01  0.398003D+00  0.367294D+01 -0.380547D+01 -0.992246D+00
               101           102           103           104           105 
      1   0.860852D+01  0.219856D+01  0.126186D+01 -0.381827D+01 -0.426467D+00
      2  -0.127391D+02 -0.806740D+00 -0.470663D+01  0.733375D+01 -0.475119D-01
      3   0.413056D+01 -0.139182D+01  0.344478D+01 -0.351548D+01  0.473979D+00
      4   0.818983D+01 -0.111433D+01  0.736363D+01 -0.867878D+01 -0.259587D+00
      5   0.454565D+00 -0.463657D+00  0.100372D+01 -0.568382D+00 -0.161280D+01
      6  -0.218200D+01 -0.358620D+01 -0.116047D+01  0.873173D+00  0.245345D+01
               106           107           108           109           110 
      1  -0.260373D+00  0.349223D+00 -0.142772D+01 -0.163255D+01 -0.258743D+01
      2   0.113721D+00 -0.701861D+00  0.647106D+00  0.188030D+01  0.305779D+01
      3   0.146652D+00  0.352638D+00  0.780615D+00 -0.247755D+00 -0.470364D+00
      4  -0.181877D+01 -0.498011D+00 -0.182676D+01  0.308284D+01  0.561898D+01
      5   0.195259D+01 -0.158729D+01 -0.779087D+00  0.226971D+01  0.315118D+01
      6  -0.490973D+00  0.362364D+01 -0.446215D+00  0.411218D+01  0.468513D+01
               111           112           113           114           115 
      1  -0.205912D+01 -0.241869D+01 -0.127307D+02 -0.822203D+01 -0.335251D+01
      2   0.975919D+00  0.279203D+01  0.146614D+02  0.800243D+01  0.159153D+01
      3   0.108320D+01 -0.373332D+00 -0.193075D+01  0.219602D+00  0.176098D+01
      4   0.425636D+01  0.447247D+01  0.368067D+01  0.258916D+01  0.402917D+01
      5   0.413005D+01  0.128740D+01  0.216648D+01  0.157935D+01  0.381930D+01
      6   0.623177D+01  0.332439D+01  0.147643D+02  0.136020D+02  0.618631D+01
               116           117           118           119           120 
      1  -0.126636D+02 -0.129798D+02  0.621143D+01  0.321833D+01 -0.698830D+01
      2   0.102375D+02  0.613565D+01 -0.480807D+01 -0.140928D+01  0.409581D+01
      3   0.242608D+01  0.684417D+01 -0.140336D+01 -0.180905D+01  0.289250D+01
      4   0.405505D+01  0.474870D+01  0.324233D+01  0.376659D+01 -0.198630D+01
      5   0.295842D+01  0.418626D+01 -0.607131D+01 -0.170942D+01  0.118252D+02
      6   0.180694D+02  0.187116D+02 -0.224796D+01 -0.885468D-01  0.591478D+00
               121           122           123           124           125 
      1   0.238659D+01 -0.179263D+01  0.297240D+01 -0.746298D+01  0.985981D+00
      2  -0.225868D+01  0.135655D+01 -0.699724D+00  0.717392D+01  0.189441D+01
      3  -0.127913D+00  0.436087D+00 -0.227268D+01  0.289063D+00 -0.288039D+01
      4   0.533571D+01  0.339823D+01 -0.642129D+01 -0.544038D+01 -0.103112D+02
      5  -0.244330D+01 -0.559495D+01  0.155703D+02  0.159779D+02  0.145827D+02
      6  -0.917175D+00 -0.450787D+01  0.857579D+01  0.433160D+01  0.608735D+01
               126 
      1  -0.202827D+01
      2  -0.107404D+02
      3   0.127686D+02
      4   0.157310D+02
      5  -0.424962D+02
      6  -0.118324D+02
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:36 2021, MaxMem=  5368709120 cpu:            4104.1 elap:             513.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.04181 -19.31111 -19.25574 -14.47462 -10.43825
 Alpha  occ. eigenvalues --  -10.37093 -10.35896  -8.08812  -6.04291  -6.03927
 Alpha  occ. eigenvalues --   -6.03301  -1.20355  -1.12022  -1.02629  -0.91184
 Alpha  occ. eigenvalues --   -0.83007  -0.73663  -0.70026  -0.63975  -0.62703
 Alpha  occ. eigenvalues --   -0.59577  -0.55843  -0.54107  -0.52577  -0.50210
 Alpha  occ. eigenvalues --   -0.49612  -0.46816  -0.43842  -0.41217  -0.39640
 Alpha  occ. eigenvalues --   -0.35982  -0.34724
 Alpha virt. eigenvalues --    0.05013   0.05851   0.07541   0.08369   0.09152
 Alpha virt. eigenvalues --    0.10267   0.12280   0.12959   0.13672   0.14529
 Alpha virt. eigenvalues --    0.15337   0.16142   0.16916   0.18486   0.19067
 Alpha virt. eigenvalues --    0.19691   0.21034   0.21306   0.22575   0.23461
 Alpha virt. eigenvalues --    0.24394   0.24906   0.25705   0.26628   0.27880
 Alpha virt. eigenvalues --    0.28297   0.29591   0.30389   0.31252   0.31503
 Alpha virt. eigenvalues --    0.33441   0.34460   0.35043   0.36223   0.37003
 Alpha virt. eigenvalues --    0.37447   0.39156   0.39857   0.40698   0.40888
 Alpha virt. eigenvalues --    0.41938   0.42281   0.42514   0.43710   0.44458
 Alpha virt. eigenvalues --    0.44927   0.46233   0.47031   0.47629   0.48621
 Alpha virt. eigenvalues --    0.50183   0.50669   0.50859   0.51298   0.52943
 Alpha virt. eigenvalues --    0.54097   0.55074   0.55501   0.56080   0.57057
 Alpha virt. eigenvalues --    0.57666   0.58445   0.59100   0.60125   0.61853
 Alpha virt. eigenvalues --    0.62908   0.63750   0.64191   0.65337   0.66666
 Alpha virt. eigenvalues --    0.67996   0.69739   0.70645   0.71881   0.72187
 Alpha virt. eigenvalues --    0.76575   0.77373   0.78661   0.81106   0.81511
 Alpha virt. eigenvalues --    0.82738   0.83449   0.85113   0.86656   0.87470
 Alpha virt. eigenvalues --    0.88801   0.89832   0.92409   0.94403   0.95538
 Alpha virt. eigenvalues --    0.99151   1.00720   1.01912   1.04621   1.05397
 Alpha virt. eigenvalues --    1.06499   1.08917   1.11050   1.12994   1.13932
 Alpha virt. eigenvalues --    1.15175   1.15930   1.17668   1.20327   1.23133
 Alpha virt. eigenvalues --    1.26077   1.27840   1.28160   1.31762   1.36308
 Alpha virt. eigenvalues --    1.37228   1.40044   1.43608   1.44441   1.48358
 Alpha virt. eigenvalues --    1.55462   1.56738   1.60153   1.63389   1.69659
 Alpha virt. eigenvalues --    1.71475   1.73471   1.76656   1.78010   1.79650
 Alpha virt. eigenvalues --    1.80909   1.83841   1.85549   1.87274   1.89001
 Alpha virt. eigenvalues --    1.90143   1.92914   1.95689   1.99478   2.02309
 Alpha virt. eigenvalues --    2.04313   2.06304   2.10562   2.11102   2.12999
 Alpha virt. eigenvalues --    2.17339   2.18065   2.20225   2.22337   2.24699
 Alpha virt. eigenvalues --    2.27716   2.28860   2.33690   2.37026   2.38653
 Alpha virt. eigenvalues --    2.40556   2.41903   2.46165   2.49881   2.57413
 Alpha virt. eigenvalues --    2.59708   2.61909   2.71353   2.82880   2.91140
 Alpha virt. eigenvalues --    2.93312   2.95964   2.97172   3.03240   3.06257
 Alpha virt. eigenvalues --    3.10699   3.14068   3.18548   3.21695   3.26338
 Alpha virt. eigenvalues --    3.35287   3.45987   3.53616   3.63938   3.70873
 Alpha virt. eigenvalues --    3.91521   4.03650
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.760558   0.236378   0.245392  -0.038088  -0.046334  -0.014507
     2  S    0.236378  15.883341  -0.226466  -0.023492   0.058106  -0.002914
     3  C    0.245392  -0.226466   6.144158  -0.226393  -0.276002   0.035258
     4  N   -0.038088  -0.023492  -0.226393   7.671643  -0.054006   0.009318
     5  C   -0.046334   0.058106  -0.276002  -0.054006   5.324030   0.206160
     6  O   -0.014507  -0.002914   0.035258   0.009318   0.206160   8.283203
     7  O   -0.006220  -0.006464  -0.019719  -0.024616   0.064359   0.018891
     8  H    0.039122  -0.005325   0.172676  -0.060355   0.015192  -0.008412
     9  H    0.361142  -0.031752   0.104654  -0.047543  -0.010889   0.000366
    10  H    0.299857   0.028691  -0.015506   0.024610   0.011839   0.001506
    11  H   -0.005029  -0.000826  -0.052317  -0.039841   0.108108  -0.016178
    12  H   -0.036227   0.030491   0.048012  -0.025310   0.010509  -0.001833
    13  H    0.016855   0.004341   0.150799   0.055624   0.024851  -0.003737
    14  H    0.006240   0.315607   0.009706  -0.000847  -0.000802   0.000595
               7          8          9         10         11         12
     1  C   -0.006220   0.039122   0.361142   0.299857  -0.005029  -0.036227
     2  S   -0.006464  -0.005325  -0.031752   0.028691  -0.000826   0.030491
     3  C   -0.019719   0.172676   0.104654  -0.015506  -0.052317   0.048012
     4  N   -0.024616  -0.060355  -0.047543   0.024610  -0.039841  -0.025310
     5  C    0.064359   0.015192  -0.010889   0.011839   0.108108   0.010509
     6  O    0.018891  -0.008412   0.000366   0.001506  -0.016178  -0.001833
     7  O    8.173229  -0.010293   0.002170  -0.001662   0.214349   0.001906
     8  H   -0.010293   0.950050   0.013945   0.000348   0.023504   0.082266
     9  H    0.002170   0.013945   0.537302   0.002907   0.002738   0.006432
    10  H   -0.001662   0.000348   0.002907   0.596702   0.000764  -0.002295
    11  H    0.214349   0.023504   0.002738   0.000764   0.476961   0.015965
    12  H    0.001906   0.082266   0.006432  -0.002295   0.015965   0.844034
    13  H   -0.003795  -0.068421   0.002205  -0.002804  -0.022748  -0.101914
    14  H    0.000222  -0.008465   0.000374  -0.003101  -0.000241  -0.004556
              13         14
     1  C    0.016855   0.006240
     2  S    0.004341   0.315607
     3  C    0.150799   0.009706
     4  N    0.055624  -0.000847
     5  C    0.024851  -0.000802
     6  O   -0.003737   0.000595
     7  O   -0.003795   0.000222
     8  H   -0.068421  -0.008465
     9  H    0.002205   0.000374
    10  H   -0.002804  -0.003101
    11  H   -0.022748  -0.000241
    12  H   -0.101914  -0.004556
    13  H    0.859714   0.001426
    14  H    0.001426   0.438011
 Mulliken charges:
               1
     1  C    0.180862
     2  S   -0.259717
     3  C   -0.094252
     4  N   -0.220703
     5  C    0.564878
     6  O   -0.507717
     7  O   -0.402358
     8  H   -0.135832
     9  H    0.055948
    10  H    0.058144
    11  H    0.294791
    12  H    0.132520
    13  H    0.087603
    14  H    0.245832
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.294954
     2  S   -0.013884
     3  C   -0.230083
     4  N   -0.000581
     5  C    0.564878
     6  O   -0.507717
     7  O   -0.107567
 Electronic spatial extent (au):  <R**2>=           1108.2141
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.9469    Y=              2.6238    Z=              1.3406  Tot=              4.1672
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -62.4827   YY=            -50.0483   ZZ=            -46.3266
   XY=              5.6756   XZ=             -1.6000   YZ=              2.2502
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.5302   YY=              2.9042   ZZ=              6.6259
   XY=              5.6756   XZ=             -1.6000   YZ=              2.2502
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             -8.8128  YYY=             14.2808  ZZZ=              2.2776  XYY=             -1.7321
  XXY=             12.5040  XXZ=             10.4799  XZZ=              0.6374  YZZ=              3.2940
  YYZ=              2.3393  XYZ=              6.1669
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1114.1016 YYYY=           -271.8414 ZZZZ=           -111.7290 XXXY=             15.3428
 XXXZ=            -22.3314 YYYX=             13.2855 YYYZ=             11.9974 ZZZX=             -3.1758
 ZZZY=              0.6873 XXYY=           -236.6490 XXZZ=           -187.4569 YYZZ=            -60.9927
 XXYZ=             -4.0733 YYXZ=             -7.2506 ZZXY=              5.2795
 N-N= 3.760535815021D+02 E-N=-2.453565290518D+03  KE= 7.172662353362D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:37 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        =-1.15728074D+00 1.02435809D+00 5.10759384D-01
 Polarizability= 8.39122357D+01-1.22661263D+00 6.70540663D+01
                -2.45923502D+00-2.72873624D+00 5.72487413D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        1.1662    1.1686       -0.4129   -0.4133
 2     -1.1662   -1.1686        1.0569    1.0581       -7.6668   -7.6694
 3      0.4129    0.4133       13.2393   13.2394       -1.0569   -1.0581
 4     -1.0569   -1.0581       -0.0000    0.0000        0.4125    0.4133
 5     -5.5725   -5.5700       -0.4125   -0.4133        1.1684    1.1686
 6      1.0569    1.0581       -1.1684   -1.1686        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -3.5059   -3.5059       -1.2399   -1.2399
 2     -3.1743   -3.1743        0.0000    0.0000       -1.2399   -1.2399
 3     -3.1743   -3.1743       -3.5059   -3.5059       -0.0000    0.0000
 4     -3.5059   -3.5059        3.1743    3.1743      -23.0083  -23.0083
 5      1.2399    1.2399       39.7183   39.7183       -3.1743   -3.1743
 6    -16.7100  -16.7100       -1.2399   -1.2399        3.5059    3.5059
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.1163    0.0000       -4.8870   -4.6745        1.0652    1.6532
 2      4.7203    4.6745       -4.0765   -4.2324       30.0640   30.6777
 3     -1.7017   -1.6532      -52.8052  -52.9577        4.3021    4.2324
 4      4.0448    4.2324       -0.0086    0.0000       -1.8814   -1.6532
 5     22.2447   22.2800        1.8044    1.6532       -4.7689   -4.6745
 6     -4.2786   -4.2324        4.5983    4.6745       -0.0545    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.1457    0.0000        7.2973    7.3970       -2.0893   -2.1289
 2     -7.4929   -7.3970      -13.2396  -13.3751       23.0691   23.4684
 3      2.1513    2.1289        6.0543    6.1261       12.4472   13.3751
 4     13.4248   13.3751       -0.1756    0.0000        2.0143    2.1289
 5    -29.8639  -29.5945       -1.5651   -2.1289        6.8603    7.3970
 6    -13.4958  -13.3751       -7.4631   -7.3970       -0.0024    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     12.5807   12.7733       22.8443   22.8030      -17.2422  -17.2246
 2     31.1727   31.2013       22.0386   22.0164      -17.3959  -17.2246
 3     30.9990   31.2013       22.8019   22.8030      -19.4270  -19.4242
 4      0.6394    0.7867      -18.5792  -18.4281       24.1990   23.9838
 5     -2.2403   -2.1995       29.4371   29.4381       17.7244   18.4281
 6    -53.6833  -53.4219        2.7859    2.1995       -1.1514   -0.7867
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.8885    0.0028    0.0030    0.0033    0.9683    4.2559
 Low frequencies ---   76.2789  110.7458  172.8113
 Diagonal vibrational polarizability:
       26.4147812      25.2900046      19.2838414
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     76.2785               110.7458               172.8113
 Red. masses --      6.9221                 2.6423                 6.4931
 Frc consts  --      0.0237                 0.0191                 0.1142
 IR Inten    --      2.6000                 6.3928                 9.4712
 RamAct Fr= 1--      1.0370                 0.5361                 0.4915
  Dep-P Fr= 1--      0.7426                 0.6826                 0.7500
  Dep-U Fr= 1--      0.8523                 0.8113                 0.8571
 Alpha2 Fr= 1--      0.0001                 0.0006                 0.0000
 Beta2  Fr= 1--      0.1473                 0.0725                 0.0702
 AlphaG Fr= 1--      0.0013                -0.0016                -0.0000
 Gamma2 Fr= 1--      0.6238                 0.3912                -0.1920
 Delta2 Fr= 1--      0.2708                 0.1365                -0.0698
 Raman1 Fr= 1--       4.148                  2.144                  1.966
 ROA1   Fr= 1--      68.556                 41.924                -20.665
 CID1   Fr= 1--      16.528                 19.551                -10.512
 Raman2 Fr= 1--       1.768                  0.870                  0.843
 ROA2   Fr= 1--      12.806                  8.297                 -4.049
 CID2   Fr= 1--       7.245                  9.538                 -4.806
 Raman3 Fr= 1--       3.535                  1.740                  1.685
 ROA3   Fr= 1--      68.556                 41.924                -20.665
 CID3   Fr= 1--      19.392                 24.097                -12.264
 RC180  Fr= 1--       0.705                  0.623                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.03  -0.05    -0.00  -0.18   0.20    -0.13  -0.09  -0.21
     2  16    -0.03  -0.10   0.12     0.02   0.07  -0.06    -0.06   0.14   0.10
     3   6    -0.01   0.10  -0.13     0.02  -0.03   0.06    -0.05  -0.21  -0.20
     4   7     0.03   0.09  -0.24    -0.06  -0.05  -0.04    -0.10  -0.20  -0.12
     5   6    -0.01   0.01  -0.02     0.02   0.01  -0.02     0.07  -0.03  -0.02
     6   8    -0.21  -0.12  -0.17     0.03  -0.02  -0.13     0.25   0.08   0.13
     7   8     0.26   0.09   0.32    -0.01   0.08   0.06     0.07   0.10   0.13
     8   1    -0.04   0.21  -0.10     0.11   0.05   0.10    -0.09  -0.27  -0.22
     9   1    -0.13   0.04  -0.06     0.08  -0.47   0.13    -0.23  -0.00  -0.20
    10   1     0.07   0.04  -0.05    -0.10  -0.16   0.49    -0.25  -0.12  -0.31
    11   1     0.30   0.12   0.26    -0.06   0.06   0.10    -0.06  -0.01   0.02
    12   1     0.07   0.09  -0.46    -0.06  -0.12  -0.15    -0.12  -0.23  -0.02
    13   1    -0.16   0.14  -0.20    -0.16   0.03  -0.05    -0.05  -0.24  -0.11
    14   1     0.16  -0.03   0.16    -0.13   0.48   0.09     0.14   0.19   0.13
                      4                      5                      6
                      A                      A                      A
 Frequencies --    248.9407               271.4012               332.6766
 Red. masses --      1.9060                 2.0089                 2.9271
 Frc consts  --      0.0696                 0.0872                 0.1909
 IR Inten    --      4.2024                 8.5202                25.5634
 RamAct Fr= 1--      2.4401                 1.0771                 0.7166
  Dep-P Fr= 1--      0.2244                 0.1542                 0.2850
  Dep-U Fr= 1--      0.3665                 0.2673                 0.4435
 Alpha2 Fr= 1--      0.0310                 0.0165                 0.0077
 Beta2  Fr= 1--      0.1491                 0.0480                 0.0530
 AlphaG Fr= 1--      0.0336                -0.0206                -0.0167
 Gamma2 Fr= 1--      0.2225                -0.1462                 0.1388
 Delta2 Fr= 1--     -0.0195                 0.1645                 0.1778
 Raman1 Fr= 1--       9.760                  4.308                  2.866
 ROA1   Fr= 1--      20.732                 -8.774                 19.018
 CID1   Fr= 1--       2.124                 -2.036                  6.635
 Raman2 Fr= 1--       1.789                  0.576                  0.636
 ROA2   Fr= 1--       5.496                 -4.826                  1.910
 CID2   Fr= 1--       3.073                 -8.381                  3.004
 Raman3 Fr= 1--       3.577                  1.152                  1.271
 ROA3   Fr= 1--      20.732                 -8.774                 19.018
 CID3   Fr= 1--       5.796                 -7.619                 14.959
 RC180  Fr= 1--      -0.267                 -0.465                 -0.113
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.01  -0.09    -0.05   0.04   0.01    -0.02  -0.05   0.02
     2  16     0.11   0.00   0.02    -0.12  -0.06  -0.04    -0.02   0.00  -0.01
     3   6    -0.03  -0.00  -0.02     0.01   0.01  -0.02     0.02   0.03  -0.06
     4   7    -0.09  -0.01   0.03     0.11   0.03   0.07    -0.18   0.01   0.11
     5   6    -0.05   0.01   0.01     0.04  -0.01  -0.02     0.02   0.06  -0.07
     6   8    -0.09  -0.01   0.02     0.07   0.01   0.01    -0.09   0.05   0.03
     7   8    -0.06  -0.02  -0.02     0.04  -0.01  -0.01     0.24  -0.06  -0.06
     8   1    -0.08  -0.06  -0.04     0.04  -0.01  -0.02     0.14  -0.10  -0.08
     9   1     0.05   0.06  -0.08    -0.08   0.02   0.00    -0.05  -0.19  -0.02
    10   1     0.10  -0.00  -0.14    -0.01   0.04   0.02    -0.03  -0.04   0.17
    11   1    -0.03   0.01   0.03     0.07   0.02   0.04     0.38  -0.01  -0.32
    12   1    -0.08  -0.07  -0.13     0.16   0.11  -0.10    -0.29  -0.08   0.62
    13   1    -0.26  -0.02   0.10     0.01  -0.04   0.15     0.19  -0.05   0.01
    14   1     0.45   0.70   0.32     0.15   0.85   0.34    -0.04   0.08   0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --    352.1829               409.7320               550.5299
 Red. masses --      1.2327                 2.8004                 4.0976
 Frc consts  --      0.0901                 0.2770                 0.7317
 IR Inten    --     16.0324                 5.7726                 2.4947
 RamAct Fr= 1--      0.4179                 1.2681                 1.6742
  Dep-P Fr= 1--      0.3689                 0.3054                 0.5242
  Dep-U Fr= 1--      0.5390                 0.4679                 0.6878
 Alpha2 Fr= 1--      0.0034                 0.0128                 0.0073
 Beta2  Fr= 1--      0.0375                 0.0989                 0.1919
 AlphaG Fr= 1--      0.0184                -0.0137                 0.0008
 Gamma2 Fr= 1--     -0.1682                -0.2764                 0.4422
 Delta2 Fr= 1--      0.0647                -0.0291                 0.1772
 Raman1 Fr= 1--       1.672                  5.073                  6.697
 ROA1   Fr= 1--     -14.074                -27.463                 48.125
 CID1   Fr= 1--      -8.420                 -5.414                  7.186
 Raman2 Fr= 1--       0.450                  1.187                  2.303
 ROA2   Fr= 1--      -4.554                 -6.399                  9.196
 CID2   Fr= 1--     -10.109                 -5.393                  3.993
 Raman3 Fr= 1--       0.901                  2.373                  4.606
 ROA3   Fr= 1--     -14.074                -27.463                 48.125
 CID3   Fr= 1--     -15.620                -11.572                 10.448
 RC180  Fr= 1--       0.078                 -0.064                  0.376
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.01    -0.05  -0.16  -0.04    -0.05  -0.05  -0.07
     2  16     0.02  -0.02  -0.01     0.04   0.00   0.01     0.04  -0.00   0.01
     3   6    -0.02  -0.01  -0.00    -0.03  -0.03  -0.15    -0.14   0.13  -0.11
     4   7     0.05  -0.02  -0.05     0.18   0.03   0.09    -0.08   0.25   0.05
     5   6    -0.04   0.00   0.01    -0.06   0.05  -0.07    -0.03  -0.10   0.07
     6   8    -0.03   0.00  -0.01    -0.12   0.07   0.08     0.23  -0.05  -0.09
     7   8    -0.05   0.04   0.05    -0.02   0.06  -0.02    -0.05  -0.13   0.07
     8   1    -0.04  -0.01   0.00    -0.03  -0.07  -0.16    -0.33   0.16  -0.13
     9   1     0.01  -0.02  -0.01    -0.07  -0.51  -0.13    -0.04  -0.47  -0.17
    10   1     0.01  -0.01   0.02    -0.08  -0.14   0.29    -0.04  -0.02   0.36
    11   1    -0.15  -0.04  -0.11     0.01   0.11   0.15     0.05  -0.08   0.02
    12   1    -0.02   0.10   0.56     0.28   0.23  -0.16    -0.10   0.29   0.25
    13   1     0.69  -0.01  -0.29    -0.03  -0.25   0.34     0.03   0.05   0.14
    14   1     0.10   0.20   0.08    -0.02  -0.23  -0.08     0.16  -0.10  -0.02
                     10                     11                     12
                      A                      A                      A
 Frequencies --    655.9487               659.1046               775.6721
 Red. masses --      4.5661                 5.2890                 2.2402
 Frc consts  --      1.1575                 1.3537                 0.7941
 IR Inten    --     10.9938                 7.3955                14.9029
 RamAct Fr= 1--      1.4452                14.2232                 2.1512
  Dep-P Fr= 1--      0.3369                 0.1826                 0.2886
  Dep-U Fr= 1--      0.5040                 0.3088                 0.4480
 Alpha2 Fr= 1--      0.0132                 0.2022                 0.0228
 Beta2  Fr= 1--      0.1214                 0.7319                 0.1606
 AlphaG Fr= 1--     -0.0009                 0.0951                 0.0173
 Gamma2 Fr= 1--     -0.6161                 1.5620                -1.5210
 Delta2 Fr= 1--     -0.0260                 0.4941                -0.4107
 Raman1 Fr= 1--       5.781                 56.893                  8.605
 ROA1   Fr= 1--     -59.974                165.761               -159.163
 CID1   Fr= 1--     -10.375                  2.914                -18.497
 Raman2 Fr= 1--       1.457                  8.783                  1.927
 ROA2   Fr= 1--     -14.578                 33.535                -33.219
 CID2   Fr= 1--     -10.007                  3.818                -17.235
 Raman3 Fr= 1--       2.914                 17.566                  3.855
 ROA3   Fr= 1--     -59.974                165.761               -159.163
 CID3   Fr= 1--     -20.583                  9.437                -41.289
 RC180  Fr= 1--       0.008                 -0.382                 -0.104
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.06  -0.01     0.26  -0.16  -0.22     0.14   0.10  -0.01
     2  16     0.04  -0.00  -0.00    -0.16   0.04   0.04    -0.05   0.01   0.00
     3   6    -0.22  -0.06   0.17     0.08   0.01   0.06    -0.00   0.02   0.03
     4   7     0.09  -0.11  -0.02     0.02   0.00  -0.00     0.00  -0.08   0.01
     5   6    -0.13   0.17   0.15     0.16   0.14   0.28    -0.15  -0.05  -0.15
     6   8     0.04   0.19  -0.16    -0.07  -0.05  -0.07     0.03   0.08   0.00
     7   8     0.11  -0.15  -0.02    -0.02   0.00  -0.09    -0.00  -0.05   0.08
     8   1    -0.36  -0.03   0.16    -0.25  -0.02  -0.00     0.10  -0.06   0.02
     9   1    -0.01   0.18   0.06     0.38  -0.42  -0.26     0.41  -0.28  -0.05
    10   1    -0.05  -0.08  -0.22     0.08  -0.15   0.15    -0.02   0.12   0.41
    11   1     0.46   0.06  -0.21     0.00   0.03   0.03     0.03  -0.05  -0.12
    12   1     0.23   0.22  -0.30    -0.01  -0.07   0.06     0.04  -0.08  -0.14
    13   1     0.11  -0.05  -0.07     0.03   0.04  -0.03     0.00   0.06  -0.08
    14   1     0.01   0.01   0.00     0.38  -0.12  -0.00     0.59  -0.19  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    801.1477               855.5672               862.5294
 Red. masses --      2.2970                 2.0354                 1.2702
 Frc consts  --      0.8686                 0.8778                 0.5567
 IR Inten    --      1.4021                28.6318                55.7951
 RamAct Fr= 1--      4.6815                 9.4029                 2.8248
  Dep-P Fr= 1--      0.2764                 0.0506                 0.2670
  Dep-U Fr= 1--      0.4331                 0.0963                 0.4215
 Alpha2 Fr= 1--      0.0515                 0.1855                 0.0319
 Beta2  Fr= 1--      0.3379                 0.1509                 0.1984
 AlphaG Fr= 1--      0.0338                -0.1019                 0.1014
 Gamma2 Fr= 1--     -0.8985                 0.4005                 0.2743
 Delta2 Fr= 1--     -0.2175                 0.0068                 0.2682
 Raman1 Fr= 1--      18.726                 37.612                 11.299
 ROA1   Fr= 1--     -93.218                 38.669                 34.911
 CID1   Fr= 1--      -4.978                  1.028                  3.090
 Raman2 Fr= 1--       4.055                  1.811                  2.381
 ROA2   Fr= 1--     -19.825                  9.559                  4.437
 CID2   Fr= 1--      -4.889                  5.278                  1.863
 Raman3 Fr= 1--       8.111                  3.622                  4.762
 ROA3   Fr= 1--     -93.218                 38.669                 34.911
 CID3   Fr= 1--     -11.493                 10.675                  7.331
 RC180  Fr= 1--      -0.134                 -0.807                 -0.157
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18  -0.15  -0.00    -0.03   0.11   0.04    -0.00  -0.02   0.00
     2  16    -0.04   0.02   0.02     0.01  -0.02  -0.00    -0.01   0.00  -0.00
     3   6     0.04  -0.01  -0.02     0.12  -0.00  -0.11    -0.06  -0.02   0.06
     4   7     0.02   0.08  -0.02     0.03  -0.05  -0.06    -0.02   0.02  -0.03
     5   6    -0.12  -0.02  -0.09    -0.03   0.07   0.10     0.00  -0.04  -0.06
     6   8     0.02   0.07  -0.01    -0.01   0.06  -0.04     0.01  -0.02   0.04
     7   8    -0.04  -0.07   0.07    -0.08  -0.09   0.02     0.02   0.02  -0.06
     8   1     0.17   0.07   0.02     0.05  -0.01  -0.12    -0.03   0.06   0.09
     9   1    -0.00   0.35   0.09    -0.11  -0.12  -0.04     0.14   0.06   0.05
    10   1     0.38  -0.17  -0.43    -0.11   0.12   0.22    -0.04  -0.04  -0.05
    11   1     0.13   0.04   0.06     0.32   0.22   0.42     0.36   0.35   0.77
    12   1    -0.06  -0.04   0.17    -0.15  -0.40   0.37    -0.02   0.11   0.12
    13   1    -0.08  -0.09   0.13    -0.17  -0.28   0.17     0.13   0.01  -0.08
    14   1    -0.50   0.15   0.04    -0.10   0.04   0.01     0.22  -0.05  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    902.8570               951.4204              1026.8728
 Red. masses --      1.7074                 1.7138                 1.7152
 Frc consts  --      0.8200                 0.9140                 1.0656
 IR Inten    --     50.3150                64.7873                50.6663
 RamAct Fr= 1--      4.1242                 0.9051                 5.4175
  Dep-P Fr= 1--      0.6323                 0.7426                 0.2183
  Dep-U Fr= 1--      0.7747                 0.8523                 0.3584
 Alpha2 Fr= 1--      0.0088                 0.0001                 0.0700
 Beta2  Fr= 1--      0.5325                 0.1286                 0.3236
 AlphaG Fr= 1--      0.0126                 0.0000                -0.0049
 Gamma2 Fr= 1--     -0.2058                 0.7083                 1.2046
 Delta2 Fr= 1--     -0.1234                 0.0600                 0.3173
 Raman1 Fr= 1--      16.497                  3.620                 21.670
 ROA1   Fr= 1--     -23.706                 69.914                125.801
 CID1   Fr= 1--      -1.437                 19.311                  5.805
 Raman2 Fr= 1--       6.390                  1.543                  3.883
 ROA2   Fr= 1--      -3.952                 16.519                 26.373
 CID2   Fr= 1--      -0.618                 10.707                  6.791
 Raman3 Fr= 1--      12.780                  3.086                  7.767
 ROA3   Fr= 1--     -23.706                 69.914                125.801
 CID3   Fr= 1--      -1.855                 22.658                 16.198
 RC180  Fr= 1--       0.549                  0.705                 -0.283
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12  -0.08  -0.02    -0.08  -0.05  -0.08     0.00  -0.04   0.14
     2  16    -0.00   0.00  -0.02     0.01  -0.00  -0.00    -0.02   0.02  -0.02
     3   6     0.09  -0.05   0.09     0.16   0.03   0.02    -0.00   0.01  -0.15
     4   7     0.05   0.11  -0.05    -0.04  -0.00   0.08    -0.05  -0.03   0.03
     5   6    -0.02   0.00  -0.01    -0.01   0.03  -0.01     0.06   0.05   0.05
     6   8    -0.01   0.02   0.00    -0.00   0.04  -0.01    -0.01   0.01  -0.02
     7   8     0.00   0.00   0.02    -0.05  -0.06   0.04    -0.04  -0.05   0.02
     8   1     0.22   0.09   0.15     0.29  -0.15  -0.02     0.27   0.14  -0.06
     9   1     0.08   0.08   0.06    -0.18  -0.09  -0.11     0.03   0.30   0.23
    10   1    -0.29  -0.12  -0.22    -0.11  -0.05  -0.07     0.12  -0.06  -0.22
    11   1    -0.05  -0.06  -0.21     0.08   0.05   0.24    -0.06  -0.05   0.04
    12   1    -0.13  -0.29   0.27     0.07   0.09  -0.33     0.11   0.38  -0.16
    13   1    -0.27  -0.01   0.17     0.27   0.57  -0.41     0.19  -0.20   0.03
    14   1     0.59  -0.14  -0.04    -0.06   0.00  -0.00     0.57  -0.17  -0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1105.7082              1177.1561              1214.3795
 Red. masses --      2.7591                 1.2987                 2.2243
 Frc consts  --      1.9874                 1.0603                 1.9327
 IR Inten    --     15.6935                12.4494                12.9120
 RamAct Fr= 1--      2.0509                 1.5566                 5.1961
  Dep-P Fr= 1--      0.7190                 0.6881                 0.5131
  Dep-U Fr= 1--      0.8365                 0.8152                 0.6782
 Alpha2 Fr= 1--      0.0011                 0.0017                 0.0241
 Beta2  Fr= 1--      0.2859                 0.2115                 0.5873
 AlphaG Fr= 1--     -0.0010                 0.0030                -0.0409
 Gamma2 Fr= 1--     -0.4105                -1.8108                 2.4751
 Delta2 Fr= 1--      0.0081                -1.2511                 1.0429
 Raman1 Fr= 1--       8.204                  6.226                 20.784
 ROA1   Fr= 1--     -39.153               -213.872                270.986
 CID1   Fr= 1--      -4.773                -34.350                 13.038
 Raman2 Fr= 1--       3.431                  2.538                  7.048
 ROA2   Fr= 1--      -9.918                -33.450                 51.060
 CID2   Fr= 1--      -2.890                -13.180                  7.244
 Raman3 Fr= 1--       6.863                  5.076                 14.096
 ROA3   Fr= 1--     -39.153               -213.872                270.986
 CID3   Fr= 1--      -5.705                -42.135                 19.224
 RC180  Fr= 1--       0.673                  0.630                  0.356
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.10  -0.04     0.01  -0.01   0.08    -0.03  -0.00  -0.02
     2  16    -0.00   0.01  -0.01    -0.01   0.01  -0.01    -0.00   0.01  -0.01
     3   6     0.02   0.30   0.02    -0.00  -0.07  -0.04    -0.08   0.00   0.08
     4   7     0.05  -0.17   0.04     0.03   0.05   0.01     0.02   0.00  -0.03
     5   6    -0.06  -0.05   0.00    -0.06  -0.02   0.04     0.20   0.08  -0.14
     6   8     0.03  -0.04   0.01     0.01  -0.01   0.00    -0.04   0.06  -0.01
     7   8     0.01   0.04  -0.02     0.01   0.03  -0.03    -0.02  -0.10   0.06
     8   1    -0.12   0.53   0.08    -0.30  -0.42  -0.20    -0.07  -0.14   0.04
     9   1    -0.29   0.06  -0.04    -0.30   0.06   0.05    -0.32  -0.09  -0.09
    10   1     0.46  -0.03  -0.09     0.46   0.04   0.04     0.54   0.08   0.13
    11   1     0.07   0.07  -0.03     0.12   0.09  -0.05    -0.41  -0.30   0.33
    12   1    -0.03  -0.40   0.10    -0.05  -0.28  -0.01    -0.06  -0.11   0.16
    13   1    -0.05  -0.08   0.01    -0.05   0.38  -0.16    -0.10  -0.01   0.04
    14   1     0.21  -0.07  -0.03     0.27  -0.09  -0.03     0.11  -0.04  -0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1276.1510              1298.6841              1339.4352
 Red. masses --      1.2165                 1.2574                 1.5244
 Frc consts  --      1.1672                 1.2495                 1.6114
 IR Inten    --     10.5564                 5.2452                 4.4470
 RamAct Fr= 1--      1.3655                 6.1009                 2.8129
  Dep-P Fr= 1--      0.7476                 0.2531                 0.3085
  Dep-U Fr= 1--      0.8556                 0.4040                 0.4716
 Alpha2 Fr= 1--      0.0001                 0.0717                 0.0281
 Beta2  Fr= 1--      0.1947                 0.4108                 0.2211
 AlphaG Fr= 1--     -0.0003                 0.0681                 0.0201
 Gamma2 Fr= 1--     -0.0088                -2.3222                -0.2692
 Delta2 Fr= 1--      0.7520                -0.5126                -0.5264
 Raman1 Fr= 1--       5.462                 24.403                 11.251
 ROA1   Fr= 1--      23.219               -239.330                -42.687
 CID1   Fr= 1--       4.251                 -9.807                 -3.794
 Raman2 Fr= 1--       2.337                  4.930                  2.653
 ROA2   Fr= 1--      -6.227                -51.631                 -2.250
 CID2   Fr= 1--      -2.665                -10.474                 -0.848
 Raman3 Fr= 1--       4.673                  9.859                  5.306
 ROA3   Fr= 1--      23.219               -239.330                -42.687
 CID3   Fr= 1--       4.968                -24.275                 -8.045
 RC180  Fr= 1--       0.711                 -0.192                 -0.057
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.01  -0.05    -0.04  -0.02   0.02     0.09  -0.01   0.01
     2  16     0.00   0.00   0.01     0.00  -0.00   0.01     0.00  -0.00  -0.00
     3   6    -0.05  -0.02  -0.00    -0.05   0.01  -0.09    -0.16   0.09  -0.02
     4   7     0.01   0.01  -0.02     0.04  -0.00   0.05     0.05  -0.01   0.00
     5   6    -0.03   0.01   0.06     0.04   0.01  -0.01     0.02   0.01   0.03
     6   8     0.01  -0.03   0.00    -0.01   0.02  -0.01     0.01  -0.02  -0.00
     7   8     0.00   0.02  -0.01     0.00  -0.02   0.00    -0.00   0.00  -0.00
     8   1     0.66  -0.12   0.08    -0.19   0.18  -0.07     0.60  -0.34  -0.03
     9   1     0.37  -0.05   0.01     0.66   0.16   0.18    -0.32   0.05  -0.04
    10   1     0.57   0.11   0.17    -0.11  -0.04  -0.05    -0.47  -0.09  -0.06
    11   1     0.06   0.05  -0.05    -0.14  -0.09   0.11    -0.02  -0.01   0.04
    12   1     0.00   0.03   0.02    -0.07  -0.41   0.04    -0.04  -0.27   0.08
    13   1    -0.04  -0.01   0.02    -0.03   0.38  -0.15    -0.09   0.19  -0.06
    14   1    -0.10   0.02   0.01    -0.12   0.04   0.02     0.03  -0.01  -0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1372.5524              1408.4717              1467.8180
 Red. masses --      1.3481                 1.5633                 1.0844
 Frc consts  --      1.4963                 1.8272                 1.3766
 IR Inten    --     29.5188               403.3369                 6.4849
 RamAct Fr= 1--      3.1637                 3.3039                 5.6941
  Dep-P Fr= 1--      0.4913                 0.2151                 0.6393
  Dep-U Fr= 1--      0.6589                 0.3540                 0.7800
 Alpha2 Fr= 1--      0.0163                 0.0431                 0.0114
 Beta2  Fr= 1--      0.3474                 0.1950                 0.7402
 AlphaG Fr= 1--     -0.0541                 0.0117                 0.0025
 Gamma2 Fr= 1--     -0.1952                -0.3549                 0.0596
 Delta2 Fr= 1--     -0.6826                -0.2114                -0.1718
 Raman1 Fr= 1--      12.655                 13.216                 22.776
 ROA1   Fr= 1--     -40.578                -40.831                  0.223
 CID1   Fr= 1--      -3.207                 -3.090                  0.010
 Raman2 Fr= 1--       4.169                  2.339                  8.882
 ROA2   Fr= 1--       0.777                 -6.826                  2.804
 CID2   Fr= 1--       0.186                 -2.918                  0.316
 Raman3 Fr= 1--       8.338                  4.679                 17.764
 ROA3   Fr= 1--     -40.578                -40.831                  0.223
 CID3   Fr= 1--      -4.866                 -8.727                  0.013
 RC180  Fr= 1--       0.318                 -0.292                  0.560
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.04  -0.01     0.00   0.00  -0.01     0.01  -0.05  -0.06
     2  16    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     3   6    -0.04  -0.13  -0.04    -0.05  -0.03   0.00     0.01  -0.02  -0.00
     4   7     0.00   0.01   0.04     0.01  -0.01   0.01    -0.00   0.00   0.00
     5   6    -0.03  -0.01   0.03     0.12   0.05  -0.08    -0.00  -0.00   0.00
     6   8    -0.01   0.02  -0.01    -0.00  -0.05   0.02    -0.00   0.00  -0.00
     7   8     0.03   0.00  -0.02    -0.10  -0.01   0.06     0.00   0.00  -0.00
     8   1     0.21   0.76   0.27    -0.03   0.19   0.07    -0.01   0.06   0.01
     9   1    -0.36  -0.15  -0.13    -0.03  -0.01  -0.01    -0.13   0.67   0.12
    10   1     0.07   0.04   0.02     0.02   0.01   0.02    -0.10   0.03   0.71
    11   1    -0.10  -0.06   0.09     0.66   0.43  -0.52    -0.01  -0.01  -0.00
    12   1    -0.02  -0.14  -0.01     0.01  -0.03  -0.00     0.01   0.03  -0.01
    13   1     0.02   0.21  -0.09    -0.03   0.13  -0.05    -0.01  -0.00   0.01
    14   1     0.03  -0.01  -0.01    -0.01   0.00  -0.00     0.01  -0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.3614              1840.5591              2664.7513
 Red. masses --      1.0868                 9.6411                 1.0385
 Frc consts  --      1.7738                19.2432                 4.3446
 IR Inten    --     41.1598               329.8560                 1.6877
 RamAct Fr= 1--      4.4637                14.8894               117.3587
  Dep-P Fr= 1--      0.5442                 0.2856                 0.2081
  Dep-U Fr= 1--      0.7049                 0.4443                 0.3445
 Alpha2 Fr= 1--      0.0176                 0.1594                 1.5597
 Beta2  Fr= 1--      0.5244                 1.1025                 6.7389
 AlphaG Fr= 1--     -0.0291                -0.0787                 0.0802
 Gamma2 Fr= 1--     -0.5908                -0.2370                -0.3457
 Delta2 Fr= 1--     -0.4314                 0.4491                -1.3181
 Raman1 Fr= 1--      17.855                 59.558                469.435
 ROA1   Fr= 1--     -70.526                 -8.384                -75.367
 CID1   Fr= 1--      -3.950                 -0.141                 -0.161
 Raman2 Fr= 1--       6.293                 13.231                 80.866
 ROA2   Fr= 1--     -10.729                 -9.281                  2.248
 CID2   Fr= 1--      -1.705                 -0.702                  0.028
 Raman3 Fr= 1--      12.585                 26.461                161.733
 ROA3   Fr= 1--     -70.526                 -8.384                -75.367
 CID3   Fr= 1--      -5.604                 -0.317                 -0.466
 RC180  Fr= 1--       0.410                 -0.111                 -0.311
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00   0.00     0.01   0.01   0.01    -0.00  -0.00   0.00
     2  16    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01  -0.03
     3   6     0.02   0.00  -0.02     0.02  -0.04   0.00    -0.00  -0.00   0.00
     4   7     0.02  -0.07  -0.02     0.00  -0.01   0.00    -0.00   0.00   0.00
     5   6    -0.01  -0.01   0.01    -0.28   0.64  -0.17     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.17  -0.39   0.10    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00     0.05  -0.05   0.00    -0.00   0.00   0.00
     8   1    -0.02   0.03  -0.02    -0.13   0.09  -0.02     0.00   0.00   0.00
     9   1     0.01  -0.00   0.00    -0.01  -0.00   0.01     0.00   0.00  -0.02
    10   1    -0.01  -0.01  -0.01    -0.05   0.01  -0.02    -0.00   0.00   0.00
    11   1    -0.03  -0.02   0.00    -0.38  -0.19   0.27     0.00   0.00  -0.00
    12   1     0.09   0.55   0.45    -0.00  -0.01   0.04    -0.00   0.00  -0.00
    13   1    -0.54   0.42  -0.06    -0.01   0.02  -0.01     0.00  -0.00  -0.00
    14   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.05  -0.36   0.93
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3030.1986              3067.6502              3136.4287
 Red. masses --      1.0838                 1.0638                 1.1015
 Frc consts  --      5.8635                 5.8982                 6.3840
 IR Inten    --     15.7019                 6.3813                 0.8434
 RamAct Fr= 1--     89.8064                54.9188                42.0998
  Dep-P Fr= 1--      0.1848                 0.0642                 0.4504
  Dep-U Fr= 1--      0.3120                 0.1206                 0.6210
 Alpha2 Fr= 1--      1.2693                 1.0487                 0.2577
 Beta2  Fr= 1--      4.6700                 1.1040                 4.3576
 AlphaG Fr= 1--     -0.3631                 0.1771                 0.1538
 Gamma2 Fr= 1--      3.4631                -2.6546                -0.7623
 Delta2 Fr= 1--      3.5361                -1.4790                 0.4091
 Raman1 Fr= 1--     359.226                219.675                168.399
 ROA1   Fr= 1--     445.617               -302.165                -60.086
 CID1   Fr= 1--       1.240                 -1.376                 -0.357
 Raman2 Fr= 1--      56.040                 13.249                 52.292
 ROA2   Fr= 1--      54.826                -51.878                -21.568
 CID2   Fr= 1--       0.978                 -3.916                 -0.412
 Raman3 Fr= 1--     112.080                 26.497                104.584
 ROA3   Fr= 1--     445.617               -302.165                -60.086
 CID3   Fr= 1--       3.976                -11.404                 -0.575
 RC180  Fr= 1--      -0.376                 -0.759                  0.242
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.01     0.01  -0.02  -0.07     0.00  -0.08   0.04
     2  16    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     3   6     0.01   0.02  -0.08     0.00   0.00  -0.01    -0.00  -0.00   0.01
     4   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     5   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
     8   1    -0.15  -0.28   0.93    -0.03  -0.05   0.16     0.01   0.02  -0.06
     9   1     0.03   0.05  -0.17    -0.14  -0.23   0.85     0.06   0.09  -0.38
    10   1    -0.00  -0.02   0.00    -0.05   0.41  -0.06    -0.11   0.90  -0.09
    11   1     0.00  -0.01   0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
    12   1     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    13   1    -0.01  -0.00  -0.01    -0.00  -0.00  -0.00     0.00   0.00   0.00
    14   1    -0.00   0.00  -0.00    -0.00  -0.00   0.01     0.00   0.00  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3449.4668              3481.3798              3558.3569
 Red. masses --      1.0632                 1.0531                 1.0910
 Frc consts  --      7.4534                 7.5201                 8.1390
 IR Inten    --    225.5706                11.9399                22.6738
 RamAct Fr= 1--     92.3119                70.2344                42.8262
  Dep-P Fr= 1--      0.0564                 0.1131                 0.5830
  Dep-U Fr= 1--      0.1068                 0.2032                 0.7366
 Alpha2 Fr= 1--      1.7957                 1.1908                 0.1339
 Beta2  Fr= 1--      1.6435                 2.3781                 5.2573
 AlphaG Fr= 1--      0.5574                 0.0992                -0.0270
 Gamma2 Fr= 1--     -4.4670                15.3605               -11.3951
 Delta2 Fr= 1--     -3.4602                 5.9676                -2.1745
 Raman1 Fr= 1--     369.248                280.938                171.305
 ROA1   Fr= 1--    -539.558               1665.568              -1163.513
 CID1   Fr= 1--      -1.461                  5.929                 -6.792
 Raman2 Fr= 1--      19.723                 28.537                 63.088
 ROA2   Fr= 1--     -79.526                320.911               -256.085
 CID2   Fr= 1--      -4.032                 11.245                 -4.059
 Raman3 Fr= 1--      39.445                 57.074                126.176
 ROA3   Fr= 1--    -539.558               1665.568              -1163.513
 CID3   Fr= 1--     -13.679                 29.183                 -9.221
 RC180  Fr= 1--      -0.786                 -0.594                  0.473
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     2  16     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
     3   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     4   7     0.01  -0.01  -0.00    -0.04   0.03   0.02    -0.05  -0.02  -0.05
     5   6    -0.00  -0.01   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
     6   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     7   8     0.03  -0.05   0.00     0.01  -0.01   0.00     0.00  -0.00   0.00
     8   1     0.00  -0.01   0.01     0.00  -0.01  -0.00    -0.00  -0.00   0.01
     9   1    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    10   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    11   1    -0.51   0.80  -0.10    -0.16   0.25  -0.03    -0.01   0.02  -0.00
    12   1    -0.25   0.07  -0.05     0.77  -0.21   0.17     0.48  -0.14   0.07
    13   1     0.05   0.07   0.11    -0.18  -0.24  -0.40     0.27   0.42   0.70
    14   1     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   412.111121539.027661780.76180
           X            0.99988   0.01426  -0.00658
           Y           -0.01410   0.99961   0.02415
           Z            0.00692  -0.02406   0.99969
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21017     0.05628     0.04864
 Rotational constants (GHZ):           4.37926     1.17265     1.01347
 Zero-point vibrational energy     284531.4 (Joules/Mol)
                                   68.00463 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    109.75   159.34   248.64   358.17   390.49
          (Kelvin)            478.65   506.71   589.51   792.09   943.76
                              948.30  1116.02  1152.67  1230.97  1240.99
                             1299.01  1368.88  1477.44  1590.87  1693.67
                             1747.22  1836.10  1868.52  1927.15  1974.80
                             2026.48  2111.86  2394.64  2648.15  3833.98
                             4359.78  4413.66  4512.62  4963.01  5008.93
                             5119.68
 
 Zero-point correction=                           0.108372 (Hartree/Particle)
 Thermal correction to Energy=                    0.116278
 Thermal correction to Enthalpy=                  0.117222
 Thermal correction to Gibbs Free Energy=         0.075529
 Sum of electronic and zero-point Energies=           -722.019078
 Sum of electronic and thermal Energies=              -722.011173
 Sum of electronic and thermal Enthalpies=            -722.010228
 Sum of electronic and thermal Free Energies=         -722.051922
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.966             28.060             87.751
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.515
 Vibrational             71.188             22.099             18.950
 Vibration     1          0.599              1.965              3.984
 Vibration     2          0.607              1.941              3.256
 Vibration     3          0.626              1.876              2.405
 Vibration     4          0.662              1.765              1.738
 Vibration     5          0.675              1.726              1.587
 Vibration     6          0.715              1.610              1.247
 Vibration     7          0.729              1.571              1.156
 Vibration     8          0.774              1.449              0.928
 Vibration     9          0.906              1.139              0.543
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.181632D-34        -34.740808        -79.993668
 Total V=0       0.127918D+16         15.106931         34.784995
 Vib (Bot)       0.912377D-48        -48.039826       -110.615786
 Vib (Bot)    1  0.270141D+01          0.431590          0.993772
 Vib (Bot)    2  0.184909D+01          0.266958          0.614694
 Vib (Bot)    3  0.116508D+01          0.066357          0.152792
 Vib (Bot)    4  0.784401D+00         -0.105462         -0.242835
 Vib (Bot)    5  0.711577D+00         -0.147778         -0.340271
 Vib (Bot)    6  0.560718D+00         -0.251256         -0.578538
 Vib (Bot)    7  0.523130D+00         -0.281390         -0.647926
 Vib (Bot)    8  0.431886D+00         -0.364631         -0.839594
 Vib (Bot)    9  0.284912D+00         -0.545290         -1.255576
 Vib (V=0)       0.642561D+02          1.807914          4.162876
 Vib (V=0)    1  0.324729D+01          0.511521          1.177820
 Vib (V=0)    2  0.241550D+01          0.383007          0.881906
 Vib (V=0)    3  0.176784D+01          0.247443          0.569758
 Vib (V=0)    4  0.143021D+01          0.155399          0.357819
 Vib (V=0)    5  0.136968D+01          0.136619          0.314577
 Vib (V=0)    6  0.125127D+01          0.097350          0.224158
 Vib (V=0)    7  0.122365D+01          0.087656          0.201836
 Vib (V=0)    8  0.116070D+01          0.064720          0.149024
 Vib (V=0)    9  0.107548D+01          0.031601          0.072765
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.380434D+06          5.580279         12.849067
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33           3 33            2                             1     1      1 1 1111 11  1  1                                    
     5  44           1 00            6                             8     6      4 4 3322 21  1  0  9988 87  66   5    4 33 22 1  1   
     5  84           3 63            6                             4     6      6 0 7397 17  0  2  5065 07  55   5    1 53 74 7  17  
     8  19           6 80            5                             1     4      8 8 3996 47  6  7  1336 16  96   1    0 23 19 3  16  
 
     X  XX           X XX            X                             X     X      X X XXXX XX  X  X  XXXX XX  XX   X    X XX XX X  XX  
         X                                                         X     X        X             X  XXX                               
         X                                                         X              X             X  X X                               
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000047951   -0.000001086    0.000017996
      2       16          -0.000023852    0.000008089    0.000001505
      3        6          -0.000014692   -0.000042433   -0.000034546
      4        7           0.000003549    0.000022768   -0.000014491
      5        6           0.000001142    0.000019273    0.000012402
      6        8          -0.000002227   -0.000010824    0.000000620
      7        8          -0.000011762    0.000007621    0.000005383
      8        1           0.000004517   -0.000002196    0.000002534
      9        1          -0.000001614    0.000000936    0.000002810
     10        1          -0.000010091   -0.000002080   -0.000003577
     11        1           0.000007943   -0.000009045   -0.000004903
     12        1          -0.000003936    0.000001959    0.000008378
     13        1          -0.000001057    0.000005800    0.000005592
     14        1           0.000004132    0.000001217    0.000000296
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000047951 RMS     0.000014302
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.895330D+02 -0.826582D+00 -0.233726D+01
      2  -0.826582D+00  0.741941D+02 -0.211619D+01
      3  -0.233726D+01 -0.211619D+01  0.630541D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.351068D+01  0.104707D+01 -0.594400D+00
      2   0.108188D+01 -0.822350D+01 -0.285945D+02
      3   0.799139D+01  0.152194D+02  0.657375D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.942951D+02 -0.166143D+02 -0.145147D+02
      2   0.535342D+02  0.112121D+02  0.490949D+01
      3   0.407609D+02  0.540211D+01  0.960517D+01
      4  -0.218529D+02 -0.137831D+02 -0.172660D+02
      5  -0.467700D+01 -0.181751D+02 -0.449845D+02
      6  -0.436509D+01  0.125476D+02  0.950183D+00
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.102466D+02 -0.224495D+01 -0.137349D+01 -0.520946D+01 -0.215352D+01
      2  -0.224495D+01  0.302364D+00  0.213758D+00 -0.215352D+01  0.382694D+01
      3  -0.137349D+01  0.213758D+00 -0.454516D+00 -0.507457D+00 -0.144717D-01
                 6             7             8             9            10 
      1  -0.507457D+00 -0.430788D+01 -0.180282D+00 -0.145008D+01 -0.175642D+02
      2  -0.144717D-01 -0.180282D+00 -0.111413D+01 -0.935848D+00  0.183278D+01
      3  -0.147727D+01 -0.145008D+01 -0.935848D+00  0.470951D+01 -0.239773D+00
                11            12            13            14            15 
      1   0.183278D+01 -0.239773D+00  0.411255D+01 -0.327858D+01  0.293322D-01
      2  -0.282735D+01 -0.494457D+00 -0.327858D+01  0.611885D-01 -0.803688D+00
      3  -0.494457D+00 -0.112259D+01  0.293322D-01 -0.803688D+00  0.292582D+01
                16            17            18            19            20 
      1  -0.955988D+00 -0.253890D+00 -0.232432D+01 -0.118671D+01  0.129331D+01
      2  -0.253890D+00 -0.157331D+01  0.255507D+01  0.129331D+01  0.539350D+00
      3  -0.232432D+01  0.255507D+01 -0.703173D+01  0.126708D+01 -0.157507D+00
                21            22            23            24            25 
      1   0.126708D+01  0.493936D+01  0.591523D+00  0.334753D+00  0.479964D+01
      2  -0.157507D+00  0.591523D+00 -0.159221D+01 -0.603754D+00 -0.121040D+00
      3   0.880096D+00  0.334753D+00 -0.603754D+00  0.207064D+01  0.149572D+01
                26            27            28            29            30 
      1  -0.121040D+00  0.149572D+01  0.496476D+01  0.401511D+00 -0.316362D+00
      2  -0.641220D-01  0.272301D+01  0.401511D+00  0.124611D+01  0.214458D-01
      3   0.272301D+01 -0.479432D+01 -0.316362D+00  0.214458D-01 -0.115039D+01
                31            32            33            34            35 
      1  -0.152003D+01 -0.127512D-01 -0.681262D+00 -0.481862D+00 -0.716134D+00
      2  -0.127512D-01  0.245850D+01 -0.121513D+01 -0.716134D+00 -0.309116D+01
      3  -0.681262D+00 -0.121513D+01 -0.159440D+01 -0.137782D+01 -0.189972D+01
                36            37            38            39            40 
      1  -0.137782D+01  0.188883D+01 -0.570113D-01 -0.790501D+00  0.171319D+01
      2  -0.189972D+01 -0.570113D-01 -0.156986D+01  0.152092D+01 -0.302691D+01
      3  -0.207563D+01 -0.790501D+00  0.152092D+01 -0.153165D+00  0.130319D+01
                41            42            43            44            45 
      1  -0.302691D+01  0.130319D+01 -0.731715D+00  0.180811D+01 -0.432593D+00
      2   0.480120D+01 -0.899798D+00  0.180811D+01 -0.104896D+01 -0.470914D+00
      3  -0.899798D+00  0.288898D+00 -0.432593D+00 -0.470914D+00  0.465799D+00
                46            47            48            49            50 
      1   0.471549D+01 -0.396770D+01  0.139125D+01 -0.600688D+01  0.414979D+01
      2  -0.396770D+01  0.311463D+01 -0.103572D+01  0.414979D+01 -0.109370D+02
      3   0.139125D+01 -0.103572D+01  0.110167D+01 -0.667843D+00  0.181496D+01
                51            52            53            54            55 
      1  -0.667843D+00  0.160192D+01 -0.860892D+00  0.198693D+01  0.617628D+01
      2   0.181496D+01 -0.860892D+00  0.134661D+01 -0.277515D+01  0.109866D+01
      3  -0.249918D+01  0.198693D+01 -0.277515D+01  0.220974D+01 -0.239285D+01
                56            57            58            59            60 
      1   0.109866D+01 -0.239285D+01 -0.149065D+01  0.354070D+01  0.437061D+00
      2   0.270318D+01 -0.593804D+00  0.354070D+01 -0.392765D+00 -0.646586D+00
      3  -0.593804D+00  0.151493D+01  0.437061D+00 -0.646586D+00 -0.219281D-01
                61            62            63            64            65 
      1  -0.245408D+01 -0.879106D+00  0.175344D+01 -0.477489D+00 -0.701716D+00
      2  -0.879106D+00 -0.209433D+00  0.124616D+01 -0.701716D+00 -0.375225D+00
      3   0.175344D+01  0.124616D+01 -0.278830D+01  0.906664D+00  0.506674D-01
                66            67            68            69            70 
      1   0.906664D+00 -0.138151D+01 -0.372157D+00  0.157552D-01  0.999910D+00
      2   0.506674D-01 -0.372157D+00 -0.117379D+01  0.145607D+01  0.665660D-01
      3  -0.822803D+00  0.157552D-01  0.145607D+01 -0.170823D+01 -0.244873D+00
                71            72            73            74            75 
      1   0.665660D-01 -0.244873D+00 -0.383733D+00  0.432946D+00 -0.783969D+00
      2   0.204522D+01 -0.172239D+01  0.432946D+00  0.121638D+00  0.149735D-01
      3  -0.172239D+01  0.685057D+01 -0.783969D+00  0.149735D-01  0.801866D+00
                76            77            78            79            80 
      1   0.152724D+01  0.478932D+00 -0.123696D+00 -0.184527D+01 -0.124527D+00
      2   0.478932D+00  0.925858D-01 -0.908312D+00 -0.124527D+00 -0.981133D+00
      3  -0.123696D+00 -0.908312D+00  0.136094D+01  0.109248D+01  0.230339D-01
                81            82            83            84            85 
      1   0.109248D+01  0.201686D+00 -0.771435D+00  0.160197D+00 -0.250992D+01
      2   0.230339D-01 -0.771435D+00  0.395904D+00  0.932461D-01  0.155320D+01
      3  -0.725593D+01  0.160197D+00  0.932461D-01  0.193845D+00  0.244944D+00
                86            87            88            89            90 
      1   0.155320D+01  0.244944D+00  0.119710D+01 -0.668201D-01  0.370663D+00
      2  -0.675768D+01 -0.723389D+00 -0.668201D-01  0.321182D+00 -0.769704D+00
      3  -0.723389D+00 -0.871496D+00  0.370663D+00 -0.769704D+00 -0.384522D+00
                91            92            93            94            95 
      1  -0.213386D+01  0.157061D+01  0.964634D+00  0.384446D+01 -0.428696D+00
      2   0.157061D+01 -0.119548D+01  0.120070D-02 -0.428696D+00  0.412184D+01
      3   0.964634D+00  0.120070D-02 -0.424037D+00 -0.116460D+01 -0.906809D+00
                96            97            98            99           100 
      1  -0.116460D+01  0.741562D-01 -0.224535D+00  0.290835D+00 -0.629623D+01
      2  -0.906809D+00 -0.224535D+00 -0.865524D+00  0.798453D+00  0.667216D+00
      3   0.153450D+01  0.290835D+00  0.798453D+00 -0.133365D+01 -0.662275D+00
               101           102           103           104           105 
      1   0.667216D+00 -0.662275D+00  0.207686D+01 -0.121093D+01 -0.104028D+00
      2  -0.334993D+01 -0.286552D+00 -0.121093D+01  0.241731D+01  0.129631D+00
      3  -0.286552D+00 -0.641985D+00 -0.104028D+00  0.129631D+00  0.689579D+00
               106           107           108           109           110 
      1  -0.126343D+01 -0.118345D+00 -0.108568D+00  0.938767D+00  0.954776D+00
      2  -0.118345D+00 -0.198963D+00  0.730221D+00  0.954776D+00  0.116906D+01
      3  -0.108568D+00  0.730221D+00 -0.129941D+00  0.713365D+00  0.589777D+00
               111           112           113           114           115 
      1   0.713365D+00  0.859937D+00  0.834972D+00  0.487343D+00  0.111533D+01
      2   0.589777D+00  0.834972D+00  0.370882D+01  0.214309D+01  0.999039D+00
      3   0.143391D+01  0.487343D+00  0.214309D+01  0.230609D+01  0.130534D+01
               116           117           118           119           120 
      1   0.999039D+00  0.130534D+01 -0.109015D+01 -0.508999D+00  0.115605D+01
      2   0.347081D+01  0.314447D+01 -0.508999D+00 -0.274387D+00  0.620552D-01
      3   0.314447D+01  0.358926D+01  0.115605D+01  0.620552D-01 -0.115683D+01
               121           122           123           124           125 
      1  -0.955146D+00 -0.665579D+00  0.396505D+00  0.225217D+01  0.671857D+00
      2  -0.665579D+00 -0.634958D+00  0.117819D+01  0.671857D+00  0.196291D+01
      3   0.396505D+00  0.117819D+01 -0.300396D+01 -0.235715D+01 -0.264668D+01
               126 
      1  -0.235715D+01
      2  -0.264668D+01
      3   0.796915D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.436762D+00 -0.895808D-01  0.469049D+00  0.691794D+00 -0.387531D+01
      2   0.488738D+01 -0.170076D+01  0.484541D+00 -0.289007D-01 -0.724941D+00
      3  -0.580866D+01  0.495974D+01  0.233740D+01  0.115324D+02  0.475933D+01
                 6             7             8             9            10 
      1  -0.408471D+01 -0.144871D+01  0.171226D+01  0.448155D+01 -0.846263D+00
      2   0.557096D+00 -0.100718D+02  0.987920D+00 -0.314148D+01 -0.490719D+01
      3   0.924543D-01  0.127835D+01 -0.103738D+01  0.305580D+00  0.123105D+02
                11            12            13            14            15 
      1   0.111725D+01 -0.137029D+01  0.304692D+01 -0.134656D+00 -0.821728D+01
      2   0.142028D+01  0.811072D+01 -0.103607D+01  0.112623D+01 -0.754900D+01
      3  -0.131423D+02 -0.158323D+01  0.766594D+01  0.173338D+01 -0.252910D+01
                16            17            18            19            20 
      1  -0.420522D+00  0.711497D+01 -0.170057D+01 -0.204725D+00 -0.813028D-02
      2  -0.918479D+01 -0.806908D+01  0.205996D+02  0.100890D+02  0.518740D+00
      3   0.438999D+00 -0.538204D+01  0.824045D+01 -0.525666D+01 -0.811942D+01
                21            22            23            24            25 
      1   0.312825D-01 -0.311676D+01 -0.128694D+01  0.113158D+01  0.328986D+00
      2   0.482517D+01  0.173561D+00 -0.518272D+00 -0.688481D+00 -0.434212D+01
      3  -0.132147D+01 -0.481513D-01  0.134963D+01  0.240379D+01 -0.183140D+01
                26            27            28            29            30 
      1   0.336631D+01  0.374893D+00 -0.221952D+00  0.731806D+00  0.177975D+01
      2   0.147365D+01 -0.315006D+01 -0.167206D+01 -0.394356D+00  0.271071D+01
      3   0.139341D+01 -0.757405D+00  0.175208D+02 -0.387360D+01  0.996008D+00
                31            32            33            34            35 
      1   0.188415D+01  0.581222D+01 -0.208306D+01  0.275491D+01  0.784996D+01
      2  -0.447136D+00 -0.346346D+00  0.267341D+00 -0.378179D+01  0.136767D-01
      3   0.725687D+00 -0.217154D+01 -0.128631D+01  0.122715D+01  0.137993D-01
                36            37            38            39            40 
      1   0.525198D+01  0.144821D+01  0.138796D+01 -0.299706D+01  0.172992D+01
      2  -0.676652D+00 -0.115093D+02  0.125633D+00 -0.446292D+01 -0.390370D+01
      3  -0.315101D+01  0.885409D+01  0.314947D+01 -0.387007D+00  0.633513D+01
                41            42            43            44            45 
      1   0.639341D+01  0.493489D+01 -0.369576D+00  0.587725D+01 -0.659639D+01
      2  -0.975531D+00  0.444339D+01 -0.143481D+02  0.156403D+01  0.632123D+01
      3  -0.137427D+02 -0.136446D+01  0.147508D+01 -0.285953D+01 -0.692850D+00
                46            47            48            49            50 
      1  -0.266209D+00  0.107308D+01  0.418985D+01  0.620488D+00 -0.288142D+01
      2   0.236009D+01 -0.778327D+00  0.679294D+01  0.435768D+01  0.267039D+01
      3  -0.916014D-01 -0.849689D+01  0.132426D+01  0.428956D+01  0.216373D+02
                51            52            53            54            55 
      1  -0.936567D+01  0.109250D+00  0.195688D+01  0.257944D+01  0.227057D+01
      2  -0.729076D+01  0.283943D+01 -0.544335D+01  0.303964D+01  0.226310D+01
      3  -0.246437D+01 -0.106875D-01 -0.166199D+01  0.529298D+01  0.542676D+01
                56            57            58            59            60 
      1  -0.468191D+01 -0.226774D+01 -0.484088D+01  0.220718D+01 -0.205417D+01
      2  -0.276723D+01  0.736919D+01 -0.706112D+00  0.863155D+00  0.195279D+00
      3  -0.146521D+02 -0.862876D-01 -0.114376D+02  0.535391D+01  0.320924D+01
                61            62            63            64            65 
      1  -0.983029D+00  0.304163D+01  0.200958D+01 -0.228406D+00 -0.588867D+00
      2   0.407459D+01  0.175043D+01 -0.791377D+01  0.795103D+00  0.213595D+00
      3  -0.151850D+01  0.255848D+01 -0.195094D+01  0.125892D-01  0.127529D+00
                66            67            68            69            70 
      1  -0.144313D+00  0.312171D+00 -0.114289D+01 -0.378702D+00 -0.132892D+00
      2   0.186821D-01  0.936742D+00  0.988786D+00 -0.542653D+00 -0.306244D+01
      3   0.323418D+00  0.236033D+01  0.335262D+00 -0.834039D+00 -0.897786D+00
                71            72            73            74            75 
      1   0.325287D+01  0.638975D+00 -0.117506D+01 -0.681257D+00  0.402936D+00
      2  -0.726390D+00  0.265435D+01  0.177166D+01  0.363152D+00  0.300297D+00
      3  -0.374624D+00  0.594702D+00  0.437388D+00 -0.150191D+01  0.245394D+00
                76            77            78            79            80 
      1  -0.740682D+00 -0.740965D+00  0.741026D+00  0.807113D+00  0.263647D+01
      2   0.152718D+01  0.121909D+01 -0.127085D+01 -0.508813D+01 -0.344530D+00
      3   0.295564D+00  0.866801D-02 -0.656221D+00  0.103359D+01 -0.266345D+00
                81            82            83            84            85 
      1  -0.499694D+01  0.107835D+01 -0.652310D+00  0.650694D+00 -0.167773D+01
      2   0.679951D+01  0.976078D-01 -0.140257D+00  0.131065D+01 -0.151379D+01
      3  -0.572300D+00 -0.306412D+01 -0.121598D+01 -0.578986D+00  0.515269D+01
                86            87            88            89            90 
      1   0.394086D+01 -0.208617D+01  0.740076D+00 -0.240704D+00 -0.915532D-02
      2   0.168139D+01  0.469840D+00 -0.680771D+00  0.284840D+00  0.442857D+00
      3  -0.540726D+01 -0.551765D+00 -0.150573D+01  0.258825D+00 -0.856110D+00
                91            92            93            94            95 
      1  -0.362374D+01  0.386217D+01  0.441823D+00  0.473647D+01 -0.376524D+01
      2  -0.279302D+01  0.223388D+01 -0.168592D+01  0.930035D+00 -0.351129D+01
      3  -0.833415D+01  0.841979D+01  0.143802D+01  0.109651D+02 -0.129523D+02
                96            97            98            99           100 
      1  -0.211092D+01 -0.795542D-02  0.738163D+00  0.114660D+01  0.203780D+01
      2   0.288881D+01 -0.167444D+01  0.204889D+01 -0.696004D+00  0.138846D+01
      3  -0.339528D+00  0.110611D+01  0.540092D+00 -0.113640D+01 -0.211077D+02
               101           102           103           104           105 
      1  -0.420668D+00  0.228897D+01 -0.148030D+00  0.803501D+00 -0.107662D+01
      2  -0.371589D+00  0.629828D+00 -0.253400D-01  0.379971D+00 -0.105736D+01
      3  -0.189625D+01 -0.203524D+01  0.458657D+01 -0.240442D+00 -0.378110D+00
               106           107           108           109           110 
      1   0.290085D+00 -0.101085D+00  0.675362D+00 -0.812376D+00 -0.120424D+01
      2  -0.158478D+01 -0.127749D+01 -0.221282D+00 -0.871522D-01  0.373071D+00
      3  -0.378477D+01 -0.252463D+00  0.680564D+00  0.128534D+01  0.669926D+00
               111           112           113           114           115 
      1  -0.328998D+01 -0.720183D+00 -0.305861D+01 -0.496506D+01 -0.217306D+01
      2   0.772815D+00 -0.439468D+00  0.403388D+00  0.717405D+00 -0.144178D+01
      3   0.436713D+00  0.269905D+01  0.353701D-01  0.151189D+00  0.258126D+01
               116           117           118           119           120 
      1  -0.391981D+01 -0.695463D+01  0.107037D+00  0.154688D+00 -0.184968D+00
      2   0.675390D+00  0.119983D+01 -0.384985D+01 -0.152764D+00  0.434827D+01
      3   0.630725D+00  0.167453D+01 -0.177163D+01 -0.152542D+01 -0.521084D-01
               121           122           123           124           125 
      1  -0.611409D+00 -0.121420D+01 -0.191010D+01  0.923849D-01  0.381226D+01
      2   0.175311D+00 -0.325601D+01  0.885995D+01  0.358268D+01  0.747448D+01
      3  -0.358107D+00 -0.111103D+01  0.337887D+01  0.408330D+00  0.643904D+01
               126 
      1   0.204242D+01
      2  -0.240893D+02
      3  -0.767180D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.490759D+02  0.607666D+01  0.300968D+01  0.120229D+02  0.145397D+02
      2   0.241092D+02 -0.293582D+01 -0.259644D+01 -0.447459D+01 -0.151751D+02
      3   0.249666D+02 -0.314084D+01 -0.413243D+00 -0.754828D+01  0.635480D+00
      4   0.179852D+01 -0.998366D+01 -0.132533D+01  0.110049D+02 -0.243583D+01
      5   0.108242D+00 -0.182388D+01 -0.581756D+01  0.152960D+01 -0.628217D+00
      6   0.268749D+01  0.395146D+00  0.121076D+00 -0.106549D-01  0.138936D+00
                 6             7             8             9            10 
      1  -0.296328D+00  0.106125D+02 -0.284786D-01  0.102857D+02  0.103875D+03
      2  -0.256928D+01 -0.624903D+01 -0.874697D+00  0.213329D+01 -0.513800D+02
      3   0.286561D+01 -0.436344D+01  0.903176D+00 -0.124190D+02 -0.524954D+02
      4  -0.356130D+00  0.473916D+01  0.286911D+01  0.205039D+01  0.161099D+00
      5   0.876453D+00  0.396262D+01 -0.710491D-01 -0.368363D+01  0.454377D+01
      6   0.343169D+01  0.987072D+00  0.145461D+01 -0.116980D+01  0.685576D+00
                11            12            13            14            15 
      1  -0.905630D+01  0.158085D+01 -0.190580D+02  0.155769D+01 -0.343858D+01
      2   0.680673D+01 -0.181048D+01  0.157251D+02  0.162563D+02  0.137629D+01
      3   0.224957D+01  0.229631D+00  0.333294D+01 -0.178140D+02  0.206229D+01
      4   0.290777D+02  0.431023D+01  0.309171D+02  0.550122D+01  0.576389D+01
      5   0.372692D+01  0.164173D+02  0.250789D+00  0.595005D+01 -0.138009D+02
      6   0.705854D+00  0.715267D+00  0.218529D+01  0.310726D+01  0.102584D+02
                16            17            18            19            20 
      1  -0.235857D+00 -0.175274D+01  0.357662D+01  0.329253D+00  0.230350D+01
      2  -0.429121D+01 -0.215874D+01 -0.105074D+02  0.203833D+01  0.264889D+00
      3   0.452706D+01  0.391147D+01  0.693075D+01 -0.236758D+01 -0.256839D+01
      4   0.289784D+01  0.846154D+01 -0.126343D+02  0.454933D-01  0.680941D+01
      5   0.242797D+02 -0.126414D+02  0.385827D+02  0.530248D+01 -0.509039D+00
      6  -0.110347D+00  0.130085D+02  0.102659D+02  0.687148D+00 -0.136573D+01
                21            22            23            24            25 
      1   0.756865D+00 -0.348765D+01  0.440989D+01 -0.456778D+01 -0.903580D+01
      2  -0.191628D+01  0.248614D+01 -0.340036D+01 -0.290492D+01  0.306621D+01
      3   0.115942D+01  0.100151D+01 -0.100954D+01  0.747270D+01  0.596959D+01
      4  -0.151161D+01 -0.675722D+01 -0.629168D+01  0.388281D+00 -0.469074D+01
      5   0.458493D+01  0.382127D+00  0.464725D+00 -0.800272D+00  0.715809D+00
      6  -0.254578D+00  0.199986D+01  0.272619D+00 -0.795457D+01 -0.131305D+01
                26            27            28            29            30 
      1  -0.556816D+01  0.398522D+01  0.375852D+01 -0.360875D+01 -0.176407D+01
      2  -0.153061D+01  0.982947D+01 -0.391455D+01  0.551931D+01  0.186431D+01
      3   0.709877D+01 -0.138147D+02  0.156026D+00 -0.191056D+01 -0.100235D+00
      4  -0.355730D+01 -0.204455D+00  0.765261D+01 -0.386206D+01 -0.161268D+01
      5   0.103957D+01 -0.103198D+01 -0.119797D+01 -0.189993D+01  0.428333D+01
      6   0.753302D+00  0.436569D+01 -0.973974D+00 -0.101632D+01 -0.476312D+01
                31            32            33            34            35 
      1   0.224825D+01 -0.116350D+02  0.622594D+01  0.199822D+01  0.875908D+01
      2  -0.244265D-01  0.200014D+02 -0.522118D+01 -0.177092D+00 -0.915860D+01
      3  -0.222382D+01 -0.836643D+01 -0.100477D+01 -0.182113D+01  0.399514D+00
      4   0.230274D+01  0.452548D+01 -0.281605D+01 -0.126303D+01 -0.253217D+01
      5  -0.159004D+01 -0.157797D+01 -0.868539D+00  0.192238D+01 -0.105537D+01
      6  -0.490042D+01 -0.889001D+01  0.574811D+00 -0.590817D+01 -0.712417D+01
                36            37            38            39            40 
      1   0.395769D+01 -0.561207D+01 -0.835045D+01 -0.134867D+01  0.777257D+01
      2  -0.712056D+01 -0.673467D+00  0.103113D+02 -0.359366D+01 -0.835890D+00
      3   0.316286D+01  0.628554D+01 -0.196081D+01  0.494234D+01 -0.693668D+01
      4  -0.352883D+01  0.480798D+01 -0.184550D+02  0.607208D+01 -0.268538D+02
      5  -0.290455D+01 -0.314972D+01  0.751919D+01 -0.100579D+02  0.141070D+02
      6  -0.119057D+02  0.108684D+01  0.102258D+00  0.342460D+01 -0.942652D+00
                41            42            43            44            45 
      1  -0.395461D-01  0.841281D+00  0.151693D+01  0.624803D+01 -0.322496D+01
      2  -0.135226D+02 -0.639162D+01 -0.294994D+01  0.116745D+01 -0.141097D+01
      3   0.135621D+02  0.555033D+01  0.143300D+01 -0.741548D+01  0.463593D+01
      4   0.276726D+02 -0.368553D+01  0.144417D+02  0.281969D+01  0.224241D+01
      5  -0.489237D+01  0.796187D+01 -0.299315D+01  0.146231D+01  0.601778D+01
      6   0.525810D+01 -0.844055D+01  0.115715D+01  0.275793D+01  0.527981D+01
                46            47            48            49            50 
      1   0.254818D+02 -0.954733D+01  0.376920D+01 -0.135601D+02 -0.110038D+02
      2  -0.865743D+01 -0.216543D+01 -0.267284D+01 -0.872119D+00  0.333940D+02
      3  -0.168244D+02  0.117128D+02 -0.109636D+01  0.144322D+02 -0.223902D+02
      4  -0.264913D+02  0.278611D+02 -0.600703D+01  0.340656D+02 -0.538463D+02
      5   0.101816D+02 -0.674958D+01  0.137046D+02 -0.756226D+01  0.104507D+02
      6  -0.276824D+01  0.214805D+01 -0.578889D+01  0.422699D+01 -0.607381D+01
                51            52            53            54            55 
      1   0.225699D+01  0.397157D+01  0.822029D+00 -0.133307D+01  0.395981D+02
      2  -0.443970D+00 -0.185864D+01 -0.138788D+01 -0.125992D+01 -0.235782D+02
      3  -0.181302D+01 -0.211293D+01  0.565850D+00  0.259298D+01 -0.160198D+02
      4   0.828571D+01 -0.690697D+01  0.584274D+01 -0.138415D+02  0.167700D+02
      5  -0.153868D+02  0.150876D+02 -0.138132D+02  0.108733D+02 -0.137090D+02
      6   0.140212D+02 -0.653746D+01  0.119374D+02 -0.613608D+01 -0.272393D+01
                56            57            58            59            60 
      1   0.446210D+01 -0.699563D+01 -0.591011D+01  0.102613D+02  0.287277D+01
      2   0.256489D+00  0.874886D+01  0.693037D+01 -0.231286D+01 -0.443414D+00
      3  -0.471859D+01 -0.175323D+01 -0.102026D+01 -0.794840D+01 -0.242935D+01
      4   0.198731D+02 -0.538283D+01  0.188694D+02  0.638183D+01 -0.253659D+01
      5  -0.442648D+01  0.164527D+02 -0.124024D+01 -0.410622D+01  0.137090D+01
      6  -0.204450D+01  0.403614D+01 -0.868041D+00 -0.193390D+01  0.677915D+01
                61            62            63            64            65 
      1  -0.316453D+01 -0.161293D+01  0.173720D+01 -0.377356D+00 -0.162434D+00
      2   0.426642D+01  0.131382D+01 -0.109414D+02 -0.339156D+01 -0.710957D+00
      3  -0.110189D+01  0.299107D+00  0.920416D+01  0.376891D+01  0.873390D+00
      4  -0.669225D+01 -0.596007D+01  0.665708D+01  0.189329D+00  0.843345D+00
      5   0.158542D+02  0.599447D+01 -0.177348D+02 -0.115657D+01 -0.120746D+01
      6   0.222798D+01  0.566416D+01 -0.393959D+01 -0.149797D+01 -0.517649D+00
                66            67            68            69            70 
      1   0.987580D+00 -0.206219D-01 -0.434414D+01  0.411273D+01  0.193187D+01
      2   0.108776D+01 -0.105955D+01 -0.544832D+00  0.214168D+01  0.373421D+00
      3  -0.207534D+01  0.108018D+01  0.488897D+01 -0.625442D+01 -0.230530D+01
      4  -0.655247D+00  0.281879D+01  0.499472D+00  0.102662D+00 -0.745917D+00
      5   0.453798D+01 -0.145912D+01  0.915570D-01  0.122127D+00  0.425743D+01
      6   0.201487D+00 -0.827288D+00 -0.432458D+01  0.760629D+01  0.768705D+00
                71            72            73            74            75 
      1   0.329727D+01 -0.171796D+02  0.338286D+01 -0.724373D+00  0.222353D+01
      2   0.403573D+01 -0.132282D+02 -0.452329D+01  0.489186D-01  0.657661D+00
      3  -0.733300D+01  0.304078D+02  0.114043D+01  0.675455D+00 -0.288119D+01
      4   0.878813D+00 -0.346018D+00 -0.293254D+00  0.134965D+01  0.737724D+00
      5  -0.502337D+00  0.132417D+01 -0.978098D+00  0.118248D+00  0.521517D+01
      6   0.579730D+01 -0.655219D+01 -0.195543D+00 -0.525826D+00 -0.372415D+00
                76            77            78            79            80 
      1  -0.333933D+01 -0.420911D+01  0.251526D+01  0.570243D+01 -0.113058D+00
      2   0.134943D+01  0.167055D+01  0.170117D+01 -0.406152D+00  0.125104D+01
      3   0.198990D+01  0.253856D+01 -0.421643D+01 -0.529628D+01 -0.113798D+01
      4  -0.413527D+00 -0.437787D+00  0.119866D+01  0.153994D+01  0.819058D+00
      5   0.462019D-01  0.958917D+00 -0.144248D+01  0.224367D+01 -0.455416D-01
      6  -0.534636D+00 -0.687774D+00  0.390795D+01 -0.878872D+00  0.380038D+01
                81            82            83            84            85 
      1  -0.200942D+02  0.155272D+01  0.264977D+01 -0.700851D-01  0.960811D+01
      2  -0.890557D+01  0.184866D+01 -0.318230D+01  0.460574D+00 -0.872685D+01
      3   0.289998D+02 -0.340139D+01  0.532528D+00 -0.390489D+00 -0.881261D+00
      4  -0.148856D+01 -0.920511D+00  0.621658D+01  0.672392D+00  0.244541D+01
      5   0.708097D+01 -0.419390D+00  0.107288D+01  0.202396D+01  0.321866D+00
      6   0.426645D+01  0.219808D+00 -0.452454D+00 -0.525765D+00 -0.109693D+01
                86            87            88            89            90 
      1  -0.217485D+02 -0.296143D+01 -0.214116D+01  0.264441D+00 -0.435592D+01
      2   0.293717D+02  0.211336D+01  0.184282D+01 -0.884124D+00  0.233280D+01
      3  -0.762311D+01  0.848076D+00  0.298340D+00  0.619682D+00  0.202312D+01
      4   0.489365D+01  0.425208D+00  0.141232D+00 -0.604326D+00  0.166618D+00
      5   0.214317D+00  0.554905D+00  0.805902D+00  0.539495D+00  0.333059D+00
      6   0.468989D+01  0.434011D+01 -0.164452D+01  0.469139D+01  0.781811D+00
                91            92            93            94            95 
      1  -0.124331D+02  0.561607D+01  0.158327D+01  0.130453D+02 -0.890955D+01
      2   0.959380D+01 -0.257147D+01 -0.293626D+01 -0.742642D+01  0.983560D+01
      3   0.283930D+01 -0.304460D+01  0.135299D+01 -0.561889D+01 -0.926047D+00
      4   0.149017D+01 -0.311142D+01  0.143038D+01  0.396171D+01  0.143106D+02
      5   0.365314D+01  0.166626D+00 -0.378183D+01 -0.463376D+01 -0.292868D+01
      6   0.192082D+01  0.156581D+00 -0.308492D-01 -0.281554D+01 -0.480254D+01
                96            97            98            99           100 
      1  -0.473960D+00  0.147789D+01  0.242368D+01 -0.295502D+01  0.431825D+01
      2   0.565094D+00 -0.937815D+00 -0.179265D+01  0.999919D+00  0.176760D+01
      3  -0.911341D-01 -0.540073D+00 -0.631035D+00  0.195510D+01 -0.608585D+01
      4  -0.501566D+01 -0.230994D+00 -0.228298D+01  0.227426D+01 -0.123619D+02
      5   0.587591D+01  0.164699D+01  0.231268D+01 -0.210529D+01 -0.171415D+01
      6   0.389846D+01  0.398003D+00  0.367294D+01 -0.380547D+01 -0.992246D+00
               101           102           103           104           105 
      1   0.860852D+01  0.219856D+01  0.126186D+01 -0.381827D+01 -0.426467D+00
      2  -0.127391D+02 -0.806740D+00 -0.470663D+01  0.733375D+01 -0.475119D-01
      3   0.413056D+01 -0.139182D+01  0.344478D+01 -0.351548D+01  0.473979D+00
      4   0.818983D+01 -0.111433D+01  0.736363D+01 -0.867878D+01 -0.259587D+00
      5   0.454565D+00 -0.463657D+00  0.100372D+01 -0.568382D+00 -0.161280D+01
      6  -0.218200D+01 -0.358620D+01 -0.116047D+01  0.873173D+00  0.245345D+01
               106           107           108           109           110 
      1  -0.260373D+00  0.349223D+00 -0.142772D+01 -0.163255D+01 -0.258743D+01
      2   0.113721D+00 -0.701861D+00  0.647106D+00  0.188030D+01  0.305779D+01
      3   0.146652D+00  0.352638D+00  0.780615D+00 -0.247755D+00 -0.470364D+00
      4  -0.181877D+01 -0.498011D+00 -0.182676D+01  0.308284D+01  0.561898D+01
      5   0.195259D+01 -0.158729D+01 -0.779087D+00  0.226971D+01  0.315118D+01
      6  -0.490973D+00  0.362364D+01 -0.446215D+00  0.411218D+01  0.468513D+01
               111           112           113           114           115 
      1  -0.205912D+01 -0.241869D+01 -0.127307D+02 -0.822203D+01 -0.335251D+01
      2   0.975919D+00  0.279203D+01  0.146614D+02  0.800243D+01  0.159153D+01
      3   0.108320D+01 -0.373332D+00 -0.193075D+01  0.219602D+00  0.176098D+01
      4   0.425636D+01  0.447247D+01  0.368067D+01  0.258916D+01  0.402917D+01
      5   0.413005D+01  0.128740D+01  0.216648D+01  0.157935D+01  0.381930D+01
      6   0.623177D+01  0.332439D+01  0.147643D+02  0.136020D+02  0.618631D+01
               116           117           118           119           120 
      1  -0.126636D+02 -0.129798D+02  0.621143D+01  0.321833D+01 -0.698830D+01
      2   0.102375D+02  0.613565D+01 -0.480807D+01 -0.140928D+01  0.409581D+01
      3   0.242608D+01  0.684417D+01 -0.140336D+01 -0.180905D+01  0.289250D+01
      4   0.405505D+01  0.474870D+01  0.324233D+01  0.376659D+01 -0.198630D+01
      5   0.295842D+01  0.418626D+01 -0.607131D+01 -0.170942D+01  0.118252D+02
      6   0.180694D+02  0.187116D+02 -0.224796D+01 -0.885468D-01  0.591478D+00
               121           122           123           124           125 
      1   0.238659D+01 -0.179263D+01  0.297240D+01 -0.746298D+01  0.985981D+00
      2  -0.225868D+01  0.135655D+01 -0.699724D+00  0.717392D+01  0.189441D+01
      3  -0.127913D+00  0.436087D+00 -0.227268D+01  0.289063D+00 -0.288039D+01
      4   0.533571D+01  0.339823D+01 -0.642129D+01 -0.544038D+01 -0.103112D+02
      5  -0.244330D+01 -0.559495D+01  0.155703D+02  0.159779D+02  0.145827D+02
      6  -0.917175D+00 -0.450787D+01  0.857579D+01  0.433160D+01  0.608735D+01
               126 
      1  -0.202827D+01
      2  -0.107404D+02
      3   0.127686D+02
      4   0.157310D+02
      5  -0.424962D+02
      6  -0.118324D+02
 Leave Link  716 at Fri Aug 13 10:56:38 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.895330D+02 -0.826582D+00 -0.233726D+01
      2  -0.826582D+00  0.741941D+02 -0.211619D+01
      3  -0.233726D+01 -0.211619D+01  0.630541D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.351068D+01  0.104707D+01 -0.594400D+00
      2   0.108188D+01 -0.822350D+01 -0.285945D+02
      3   0.799139D+01  0.152194D+02  0.657375D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1  -0.942951D+02 -0.166143D+02 -0.145147D+02
      2   0.535342D+02  0.112121D+02  0.490949D+01
      3   0.407609D+02  0.540211D+01  0.960517D+01
      4  -0.218529D+02 -0.137831D+02 -0.172660D+02
      5  -0.467700D+01 -0.181751D+02 -0.449845D+02
      6  -0.436509D+01  0.125476D+02  0.950183D+00
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.102466D+02 -0.224495D+01 -0.137349D+01 -0.520946D+01 -0.215352D+01
      2  -0.224495D+01  0.302364D+00  0.213758D+00 -0.215352D+01  0.382694D+01
      3  -0.137349D+01  0.213758D+00 -0.454516D+00 -0.507457D+00 -0.144717D-01
                 6             7             8             9            10 
      1  -0.507457D+00 -0.430788D+01 -0.180282D+00 -0.145008D+01 -0.175642D+02
      2  -0.144717D-01 -0.180282D+00 -0.111413D+01 -0.935848D+00  0.183278D+01
      3  -0.147727D+01 -0.145008D+01 -0.935848D+00  0.470951D+01 -0.239773D+00
                11            12            13            14            15 
      1   0.183278D+01 -0.239773D+00  0.411255D+01 -0.327858D+01  0.293322D-01
      2  -0.282735D+01 -0.494457D+00 -0.327858D+01  0.611885D-01 -0.803688D+00
      3  -0.494457D+00 -0.112259D+01  0.293322D-01 -0.803688D+00  0.292582D+01
                16            17            18            19            20 
      1  -0.955988D+00 -0.253890D+00 -0.232432D+01 -0.118671D+01  0.129331D+01
      2  -0.253890D+00 -0.157331D+01  0.255507D+01  0.129331D+01  0.539350D+00
      3  -0.232432D+01  0.255507D+01 -0.703173D+01  0.126708D+01 -0.157507D+00
                21            22            23            24            25 
      1   0.126708D+01  0.493936D+01  0.591523D+00  0.334753D+00  0.479964D+01
      2  -0.157507D+00  0.591523D+00 -0.159221D+01 -0.603754D+00 -0.121040D+00
      3   0.880096D+00  0.334753D+00 -0.603754D+00  0.207064D+01  0.149572D+01
                26            27            28            29            30 
      1  -0.121040D+00  0.149572D+01  0.496476D+01  0.401511D+00 -0.316362D+00
      2  -0.641220D-01  0.272301D+01  0.401511D+00  0.124611D+01  0.214458D-01
      3   0.272301D+01 -0.479432D+01 -0.316362D+00  0.214458D-01 -0.115039D+01
                31            32            33            34            35 
      1  -0.152003D+01 -0.127512D-01 -0.681262D+00 -0.481862D+00 -0.716134D+00
      2  -0.127512D-01  0.245850D+01 -0.121513D+01 -0.716134D+00 -0.309116D+01
      3  -0.681262D+00 -0.121513D+01 -0.159440D+01 -0.137782D+01 -0.189972D+01
                36            37            38            39            40 
      1  -0.137782D+01  0.188883D+01 -0.570113D-01 -0.790501D+00  0.171319D+01
      2  -0.189972D+01 -0.570113D-01 -0.156986D+01  0.152092D+01 -0.302691D+01
      3  -0.207563D+01 -0.790501D+00  0.152092D+01 -0.153165D+00  0.130319D+01
                41            42            43            44            45 
      1  -0.302691D+01  0.130319D+01 -0.731715D+00  0.180811D+01 -0.432593D+00
      2   0.480120D+01 -0.899798D+00  0.180811D+01 -0.104896D+01 -0.470914D+00
      3  -0.899798D+00  0.288898D+00 -0.432593D+00 -0.470914D+00  0.465799D+00
                46            47            48            49            50 
      1   0.471549D+01 -0.396770D+01  0.139125D+01 -0.600688D+01  0.414979D+01
      2  -0.396770D+01  0.311463D+01 -0.103572D+01  0.414979D+01 -0.109370D+02
      3   0.139125D+01 -0.103572D+01  0.110167D+01 -0.667843D+00  0.181496D+01
                51            52            53            54            55 
      1  -0.667843D+00  0.160192D+01 -0.860892D+00  0.198693D+01  0.617628D+01
      2   0.181496D+01 -0.860892D+00  0.134661D+01 -0.277515D+01  0.109866D+01
      3  -0.249918D+01  0.198693D+01 -0.277515D+01  0.220974D+01 -0.239285D+01
                56            57            58            59            60 
      1   0.109866D+01 -0.239285D+01 -0.149065D+01  0.354070D+01  0.437061D+00
      2   0.270318D+01 -0.593804D+00  0.354070D+01 -0.392765D+00 -0.646586D+00
      3  -0.593804D+00  0.151493D+01  0.437061D+00 -0.646586D+00 -0.219281D-01
                61            62            63            64            65 
      1  -0.245408D+01 -0.879106D+00  0.175344D+01 -0.477489D+00 -0.701716D+00
      2  -0.879106D+00 -0.209433D+00  0.124616D+01 -0.701716D+00 -0.375225D+00
      3   0.175344D+01  0.124616D+01 -0.278830D+01  0.906664D+00  0.506674D-01
                66            67            68            69            70 
      1   0.906664D+00 -0.138151D+01 -0.372157D+00  0.157552D-01  0.999910D+00
      2   0.506674D-01 -0.372157D+00 -0.117379D+01  0.145607D+01  0.665660D-01
      3  -0.822803D+00  0.157552D-01  0.145607D+01 -0.170823D+01 -0.244873D+00
                71            72            73            74            75 
      1   0.665660D-01 -0.244873D+00 -0.383733D+00  0.432946D+00 -0.783969D+00
      2   0.204522D+01 -0.172239D+01  0.432946D+00  0.121638D+00  0.149735D-01
      3  -0.172239D+01  0.685057D+01 -0.783969D+00  0.149735D-01  0.801866D+00
                76            77            78            79            80 
      1   0.152724D+01  0.478932D+00 -0.123696D+00 -0.184527D+01 -0.124527D+00
      2   0.478932D+00  0.925858D-01 -0.908312D+00 -0.124527D+00 -0.981133D+00
      3  -0.123696D+00 -0.908312D+00  0.136094D+01  0.109248D+01  0.230339D-01
                81            82            83            84            85 
      1   0.109248D+01  0.201686D+00 -0.771435D+00  0.160197D+00 -0.250992D+01
      2   0.230339D-01 -0.771435D+00  0.395904D+00  0.932461D-01  0.155320D+01
      3  -0.725593D+01  0.160197D+00  0.932461D-01  0.193845D+00  0.244944D+00
                86            87            88            89            90 
      1   0.155320D+01  0.244944D+00  0.119710D+01 -0.668201D-01  0.370663D+00
      2  -0.675768D+01 -0.723389D+00 -0.668201D-01  0.321182D+00 -0.769704D+00
      3  -0.723389D+00 -0.871496D+00  0.370663D+00 -0.769704D+00 -0.384522D+00
                91            92            93            94            95 
      1  -0.213386D+01  0.157061D+01  0.964634D+00  0.384446D+01 -0.428696D+00
      2   0.157061D+01 -0.119548D+01  0.120070D-02 -0.428696D+00  0.412184D+01
      3   0.964634D+00  0.120070D-02 -0.424037D+00 -0.116460D+01 -0.906809D+00
                96            97            98            99           100 
      1  -0.116460D+01  0.741562D-01 -0.224535D+00  0.290835D+00 -0.629623D+01
      2  -0.906809D+00 -0.224535D+00 -0.865524D+00  0.798453D+00  0.667216D+00
      3   0.153450D+01  0.290835D+00  0.798453D+00 -0.133365D+01 -0.662275D+00
               101           102           103           104           105 
      1   0.667216D+00 -0.662275D+00  0.207686D+01 -0.121093D+01 -0.104028D+00
      2  -0.334993D+01 -0.286552D+00 -0.121093D+01  0.241731D+01  0.129631D+00
      3  -0.286552D+00 -0.641985D+00 -0.104028D+00  0.129631D+00  0.689579D+00
               106           107           108           109           110 
      1  -0.126343D+01 -0.118345D+00 -0.108568D+00  0.938767D+00  0.954776D+00
      2  -0.118345D+00 -0.198963D+00  0.730221D+00  0.954776D+00  0.116906D+01
      3  -0.108568D+00  0.730221D+00 -0.129941D+00  0.713365D+00  0.589777D+00
               111           112           113           114           115 
      1   0.713365D+00  0.859937D+00  0.834972D+00  0.487343D+00  0.111533D+01
      2   0.589777D+00  0.834972D+00  0.370882D+01  0.214309D+01  0.999039D+00
      3   0.143391D+01  0.487343D+00  0.214309D+01  0.230609D+01  0.130534D+01
               116           117           118           119           120 
      1   0.999039D+00  0.130534D+01 -0.109015D+01 -0.508999D+00  0.115605D+01
      2   0.347081D+01  0.314447D+01 -0.508999D+00 -0.274387D+00  0.620552D-01
      3   0.314447D+01  0.358926D+01  0.115605D+01  0.620552D-01 -0.115683D+01
               121           122           123           124           125 
      1  -0.955146D+00 -0.665579D+00  0.396505D+00  0.225217D+01  0.671857D+00
      2  -0.665579D+00 -0.634958D+00  0.117819D+01  0.671857D+00  0.196291D+01
      3   0.396505D+00  0.117819D+01 -0.300396D+01 -0.235715D+01 -0.264668D+01
               126 
      1  -0.235715D+01
      2  -0.264668D+01
      3   0.796915D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.436762D+00 -0.895808D-01  0.469049D+00  0.691794D+00 -0.387531D+01
      2   0.488738D+01 -0.170076D+01  0.484541D+00 -0.289007D-01 -0.724941D+00
      3  -0.580866D+01  0.495974D+01  0.233740D+01  0.115324D+02  0.475933D+01
                 6             7             8             9            10 
      1  -0.408471D+01 -0.144871D+01  0.171226D+01  0.448155D+01 -0.846263D+00
      2   0.557096D+00 -0.100718D+02  0.987920D+00 -0.314148D+01 -0.490719D+01
      3   0.924543D-01  0.127835D+01 -0.103738D+01  0.305580D+00  0.123105D+02
                11            12            13            14            15 
      1   0.111725D+01 -0.137029D+01  0.304692D+01 -0.134656D+00 -0.821728D+01
      2   0.142028D+01  0.811072D+01 -0.103607D+01  0.112623D+01 -0.754900D+01
      3  -0.131423D+02 -0.158323D+01  0.766594D+01  0.173338D+01 -0.252910D+01
                16            17            18            19            20 
      1  -0.420522D+00  0.711497D+01 -0.170057D+01 -0.204725D+00 -0.813028D-02
      2  -0.918479D+01 -0.806908D+01  0.205996D+02  0.100890D+02  0.518740D+00
      3   0.438999D+00 -0.538204D+01  0.824045D+01 -0.525666D+01 -0.811942D+01
                21            22            23            24            25 
      1   0.312825D-01 -0.311676D+01 -0.128694D+01  0.113158D+01  0.328986D+00
      2   0.482517D+01  0.173561D+00 -0.518272D+00 -0.688481D+00 -0.434212D+01
      3  -0.132147D+01 -0.481513D-01  0.134963D+01  0.240379D+01 -0.183140D+01
                26            27            28            29            30 
      1   0.336631D+01  0.374893D+00 -0.221952D+00  0.731806D+00  0.177975D+01
      2   0.147365D+01 -0.315006D+01 -0.167206D+01 -0.394356D+00  0.271071D+01
      3   0.139341D+01 -0.757405D+00  0.175208D+02 -0.387360D+01  0.996008D+00
                31            32            33            34            35 
      1   0.188415D+01  0.581222D+01 -0.208306D+01  0.275491D+01  0.784996D+01
      2  -0.447136D+00 -0.346346D+00  0.267341D+00 -0.378179D+01  0.136767D-01
      3   0.725687D+00 -0.217154D+01 -0.128631D+01  0.122715D+01  0.137993D-01
                36            37            38            39            40 
      1   0.525198D+01  0.144821D+01  0.138796D+01 -0.299706D+01  0.172992D+01
      2  -0.676652D+00 -0.115093D+02  0.125633D+00 -0.446292D+01 -0.390370D+01
      3  -0.315101D+01  0.885409D+01  0.314947D+01 -0.387007D+00  0.633513D+01
                41            42            43            44            45 
      1   0.639341D+01  0.493489D+01 -0.369576D+00  0.587725D+01 -0.659639D+01
      2  -0.975531D+00  0.444339D+01 -0.143481D+02  0.156403D+01  0.632123D+01
      3  -0.137427D+02 -0.136446D+01  0.147508D+01 -0.285953D+01 -0.692850D+00
                46            47            48            49            50 
      1  -0.266209D+00  0.107308D+01  0.418985D+01  0.620488D+00 -0.288142D+01
      2   0.236009D+01 -0.778327D+00  0.679294D+01  0.435768D+01  0.267039D+01
      3  -0.916014D-01 -0.849689D+01  0.132426D+01  0.428956D+01  0.216373D+02
                51            52            53            54            55 
      1  -0.936567D+01  0.109250D+00  0.195688D+01  0.257944D+01  0.227057D+01
      2  -0.729076D+01  0.283943D+01 -0.544335D+01  0.303964D+01  0.226310D+01
      3  -0.246437D+01 -0.106875D-01 -0.166199D+01  0.529298D+01  0.542676D+01
                56            57            58            59            60 
      1  -0.468191D+01 -0.226774D+01 -0.484088D+01  0.220718D+01 -0.205417D+01
      2  -0.276723D+01  0.736919D+01 -0.706112D+00  0.863155D+00  0.195279D+00
      3  -0.146521D+02 -0.862876D-01 -0.114376D+02  0.535391D+01  0.320924D+01
                61            62            63            64            65 
      1  -0.983029D+00  0.304163D+01  0.200958D+01 -0.228406D+00 -0.588867D+00
      2   0.407459D+01  0.175043D+01 -0.791377D+01  0.795103D+00  0.213595D+00
      3  -0.151850D+01  0.255848D+01 -0.195094D+01  0.125892D-01  0.127529D+00
                66            67            68            69            70 
      1  -0.144313D+00  0.312171D+00 -0.114289D+01 -0.378702D+00 -0.132892D+00
      2   0.186821D-01  0.936742D+00  0.988786D+00 -0.542653D+00 -0.306244D+01
      3   0.323418D+00  0.236033D+01  0.335262D+00 -0.834039D+00 -0.897786D+00
                71            72            73            74            75 
      1   0.325287D+01  0.638975D+00 -0.117506D+01 -0.681257D+00  0.402936D+00
      2  -0.726390D+00  0.265435D+01  0.177166D+01  0.363152D+00  0.300297D+00
      3  -0.374624D+00  0.594702D+00  0.437388D+00 -0.150191D+01  0.245394D+00
                76            77            78            79            80 
      1  -0.740682D+00 -0.740965D+00  0.741026D+00  0.807113D+00  0.263647D+01
      2   0.152718D+01  0.121909D+01 -0.127085D+01 -0.508813D+01 -0.344530D+00
      3   0.295564D+00  0.866801D-02 -0.656221D+00  0.103359D+01 -0.266345D+00
                81            82            83            84            85 
      1  -0.499694D+01  0.107835D+01 -0.652310D+00  0.650694D+00 -0.167773D+01
      2   0.679951D+01  0.976078D-01 -0.140257D+00  0.131065D+01 -0.151379D+01
      3  -0.572300D+00 -0.306412D+01 -0.121598D+01 -0.578986D+00  0.515269D+01
                86            87            88            89            90 
      1   0.394086D+01 -0.208617D+01  0.740076D+00 -0.240704D+00 -0.915532D-02
      2   0.168139D+01  0.469840D+00 -0.680771D+00  0.284840D+00  0.442857D+00
      3  -0.540726D+01 -0.551765D+00 -0.150573D+01  0.258825D+00 -0.856110D+00
                91            92            93            94            95 
      1  -0.362374D+01  0.386217D+01  0.441823D+00  0.473647D+01 -0.376524D+01
      2  -0.279302D+01  0.223388D+01 -0.168592D+01  0.930035D+00 -0.351129D+01
      3  -0.833415D+01  0.841979D+01  0.143802D+01  0.109651D+02 -0.129523D+02
                96            97            98            99           100 
      1  -0.211092D+01 -0.795542D-02  0.738163D+00  0.114660D+01  0.203780D+01
      2   0.288881D+01 -0.167444D+01  0.204889D+01 -0.696004D+00  0.138846D+01
      3  -0.339528D+00  0.110611D+01  0.540092D+00 -0.113640D+01 -0.211077D+02
               101           102           103           104           105 
      1  -0.420668D+00  0.228897D+01 -0.148030D+00  0.803501D+00 -0.107662D+01
      2  -0.371589D+00  0.629828D+00 -0.253400D-01  0.379971D+00 -0.105736D+01
      3  -0.189625D+01 -0.203524D+01  0.458657D+01 -0.240442D+00 -0.378110D+00
               106           107           108           109           110 
      1   0.290085D+00 -0.101085D+00  0.675362D+00 -0.812376D+00 -0.120424D+01
      2  -0.158478D+01 -0.127749D+01 -0.221282D+00 -0.871522D-01  0.373071D+00
      3  -0.378477D+01 -0.252463D+00  0.680564D+00  0.128534D+01  0.669926D+00
               111           112           113           114           115 
      1  -0.328998D+01 -0.720183D+00 -0.305861D+01 -0.496506D+01 -0.217306D+01
      2   0.772815D+00 -0.439468D+00  0.403388D+00  0.717405D+00 -0.144178D+01
      3   0.436713D+00  0.269905D+01  0.353701D-01  0.151189D+00  0.258126D+01
               116           117           118           119           120 
      1  -0.391981D+01 -0.695463D+01  0.107037D+00  0.154688D+00 -0.184968D+00
      2   0.675390D+00  0.119983D+01 -0.384985D+01 -0.152764D+00  0.434827D+01
      3   0.630725D+00  0.167453D+01 -0.177163D+01 -0.152542D+01 -0.521084D-01
               121           122           123           124           125 
      1  -0.611409D+00 -0.121420D+01 -0.191010D+01  0.923849D-01  0.381226D+01
      2   0.175311D+00 -0.325601D+01  0.885995D+01  0.358268D+01  0.747448D+01
      3  -0.358107D+00 -0.111103D+01  0.337887D+01  0.408330D+00  0.643904D+01
               126 
      1   0.204242D+01
      2  -0.240893D+02
      3  -0.767180D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.490759D+02  0.607666D+01  0.300968D+01  0.120229D+02  0.145397D+02
      2   0.241092D+02 -0.293582D+01 -0.259644D+01 -0.447459D+01 -0.151751D+02
      3   0.249666D+02 -0.314084D+01 -0.413243D+00 -0.754828D+01  0.635480D+00
      4   0.179852D+01 -0.998366D+01 -0.132533D+01  0.110049D+02 -0.243583D+01
      5   0.108242D+00 -0.182388D+01 -0.581756D+01  0.152960D+01 -0.628217D+00
      6   0.268749D+01  0.395146D+00  0.121076D+00 -0.106549D-01  0.138936D+00
                 6             7             8             9            10 
      1  -0.296328D+00  0.106125D+02 -0.284786D-01  0.102857D+02  0.103875D+03
      2  -0.256928D+01 -0.624903D+01 -0.874697D+00  0.213329D+01 -0.513800D+02
      3   0.286561D+01 -0.436344D+01  0.903176D+00 -0.124190D+02 -0.524954D+02
      4  -0.356130D+00  0.473916D+01  0.286911D+01  0.205039D+01  0.161099D+00
      5   0.876453D+00  0.396262D+01 -0.710491D-01 -0.368363D+01  0.454377D+01
      6   0.343169D+01  0.987072D+00  0.145461D+01 -0.116980D+01  0.685576D+00
                11            12            13            14            15 
      1  -0.905630D+01  0.158085D+01 -0.190580D+02  0.155769D+01 -0.343858D+01
      2   0.680673D+01 -0.181048D+01  0.157251D+02  0.162563D+02  0.137629D+01
      3   0.224957D+01  0.229631D+00  0.333294D+01 -0.178140D+02  0.206229D+01
      4   0.290777D+02  0.431023D+01  0.309171D+02  0.550122D+01  0.576389D+01
      5   0.372692D+01  0.164173D+02  0.250789D+00  0.595005D+01 -0.138009D+02
      6   0.705854D+00  0.715267D+00  0.218529D+01  0.310726D+01  0.102584D+02
                16            17            18            19            20 
      1  -0.235857D+00 -0.175274D+01  0.357662D+01  0.329253D+00  0.230350D+01
      2  -0.429121D+01 -0.215874D+01 -0.105074D+02  0.203833D+01  0.264889D+00
      3   0.452706D+01  0.391147D+01  0.693075D+01 -0.236758D+01 -0.256839D+01
      4   0.289784D+01  0.846154D+01 -0.126343D+02  0.454933D-01  0.680941D+01
      5   0.242797D+02 -0.126414D+02  0.385827D+02  0.530248D+01 -0.509039D+00
      6  -0.110347D+00  0.130085D+02  0.102659D+02  0.687148D+00 -0.136573D+01
                21            22            23            24            25 
      1   0.756865D+00 -0.348765D+01  0.440989D+01 -0.456778D+01 -0.903580D+01
      2  -0.191628D+01  0.248614D+01 -0.340036D+01 -0.290492D+01  0.306621D+01
      3   0.115942D+01  0.100151D+01 -0.100954D+01  0.747270D+01  0.596959D+01
      4  -0.151161D+01 -0.675722D+01 -0.629168D+01  0.388281D+00 -0.469074D+01
      5   0.458493D+01  0.382127D+00  0.464725D+00 -0.800272D+00  0.715809D+00
      6  -0.254578D+00  0.199986D+01  0.272619D+00 -0.795457D+01 -0.131305D+01
                26            27            28            29            30 
      1  -0.556816D+01  0.398522D+01  0.375852D+01 -0.360875D+01 -0.176407D+01
      2  -0.153061D+01  0.982947D+01 -0.391455D+01  0.551931D+01  0.186431D+01
      3   0.709877D+01 -0.138147D+02  0.156026D+00 -0.191056D+01 -0.100235D+00
      4  -0.355730D+01 -0.204455D+00  0.765261D+01 -0.386206D+01 -0.161268D+01
      5   0.103957D+01 -0.103198D+01 -0.119797D+01 -0.189993D+01  0.428333D+01
      6   0.753302D+00  0.436569D+01 -0.973974D+00 -0.101632D+01 -0.476312D+01
                31            32            33            34            35 
      1   0.224825D+01 -0.116350D+02  0.622594D+01  0.199822D+01  0.875908D+01
      2  -0.244265D-01  0.200014D+02 -0.522118D+01 -0.177092D+00 -0.915860D+01
      3  -0.222382D+01 -0.836643D+01 -0.100477D+01 -0.182113D+01  0.399514D+00
      4   0.230274D+01  0.452548D+01 -0.281605D+01 -0.126303D+01 -0.253217D+01
      5  -0.159004D+01 -0.157797D+01 -0.868539D+00  0.192238D+01 -0.105537D+01
      6  -0.490042D+01 -0.889001D+01  0.574811D+00 -0.590817D+01 -0.712417D+01
                36            37            38            39            40 
      1   0.395769D+01 -0.561207D+01 -0.835045D+01 -0.134867D+01  0.777257D+01
      2  -0.712056D+01 -0.673467D+00  0.103113D+02 -0.359366D+01 -0.835890D+00
      3   0.316286D+01  0.628554D+01 -0.196081D+01  0.494234D+01 -0.693668D+01
      4  -0.352883D+01  0.480798D+01 -0.184550D+02  0.607208D+01 -0.268538D+02
      5  -0.290455D+01 -0.314972D+01  0.751919D+01 -0.100579D+02  0.141070D+02
      6  -0.119057D+02  0.108684D+01  0.102258D+00  0.342460D+01 -0.942652D+00
                41            42            43            44            45 
      1  -0.395461D-01  0.841281D+00  0.151693D+01  0.624803D+01 -0.322496D+01
      2  -0.135226D+02 -0.639162D+01 -0.294994D+01  0.116745D+01 -0.141097D+01
      3   0.135621D+02  0.555033D+01  0.143300D+01 -0.741548D+01  0.463593D+01
      4   0.276726D+02 -0.368553D+01  0.144417D+02  0.281969D+01  0.224241D+01
      5  -0.489237D+01  0.796187D+01 -0.299315D+01  0.146231D+01  0.601778D+01
      6   0.525810D+01 -0.844055D+01  0.115715D+01  0.275793D+01  0.527981D+01
                46            47            48            49            50 
      1   0.254818D+02 -0.954733D+01  0.376920D+01 -0.135601D+02 -0.110038D+02
      2  -0.865743D+01 -0.216543D+01 -0.267284D+01 -0.872119D+00  0.333940D+02
      3  -0.168244D+02  0.117128D+02 -0.109636D+01  0.144322D+02 -0.223902D+02
      4  -0.264913D+02  0.278611D+02 -0.600703D+01  0.340656D+02 -0.538463D+02
      5   0.101816D+02 -0.674958D+01  0.137046D+02 -0.756226D+01  0.104507D+02
      6  -0.276824D+01  0.214805D+01 -0.578889D+01  0.422699D+01 -0.607381D+01
                51            52            53            54            55 
      1   0.225699D+01  0.397157D+01  0.822029D+00 -0.133307D+01  0.395981D+02
      2  -0.443970D+00 -0.185864D+01 -0.138788D+01 -0.125992D+01 -0.235782D+02
      3  -0.181302D+01 -0.211293D+01  0.565850D+00  0.259298D+01 -0.160198D+02
      4   0.828571D+01 -0.690697D+01  0.584274D+01 -0.138415D+02  0.167700D+02
      5  -0.153868D+02  0.150876D+02 -0.138132D+02  0.108733D+02 -0.137090D+02
      6   0.140212D+02 -0.653746D+01  0.119374D+02 -0.613608D+01 -0.272393D+01
                56            57            58            59            60 
      1   0.446210D+01 -0.699563D+01 -0.591011D+01  0.102613D+02  0.287277D+01
      2   0.256489D+00  0.874886D+01  0.693037D+01 -0.231286D+01 -0.443414D+00
      3  -0.471859D+01 -0.175323D+01 -0.102026D+01 -0.794840D+01 -0.242935D+01
      4   0.198731D+02 -0.538283D+01  0.188694D+02  0.638183D+01 -0.253659D+01
      5  -0.442648D+01  0.164527D+02 -0.124024D+01 -0.410622D+01  0.137090D+01
      6  -0.204450D+01  0.403614D+01 -0.868041D+00 -0.193390D+01  0.677915D+01
                61            62            63            64            65 
      1  -0.316453D+01 -0.161293D+01  0.173720D+01 -0.377356D+00 -0.162434D+00
      2   0.426642D+01  0.131382D+01 -0.109414D+02 -0.339156D+01 -0.710957D+00
      3  -0.110189D+01  0.299107D+00  0.920416D+01  0.376891D+01  0.873390D+00
      4  -0.669225D+01 -0.596007D+01  0.665708D+01  0.189329D+00  0.843345D+00
      5   0.158542D+02  0.599447D+01 -0.177348D+02 -0.115657D+01 -0.120746D+01
      6   0.222798D+01  0.566416D+01 -0.393959D+01 -0.149797D+01 -0.517649D+00
                66            67            68            69            70 
      1   0.987580D+00 -0.206219D-01 -0.434414D+01  0.411273D+01  0.193187D+01
      2   0.108776D+01 -0.105955D+01 -0.544832D+00  0.214168D+01  0.373421D+00
      3  -0.207534D+01  0.108018D+01  0.488897D+01 -0.625442D+01 -0.230530D+01
      4  -0.655247D+00  0.281879D+01  0.499472D+00  0.102662D+00 -0.745917D+00
      5   0.453798D+01 -0.145912D+01  0.915570D-01  0.122127D+00  0.425743D+01
      6   0.201487D+00 -0.827288D+00 -0.432458D+01  0.760629D+01  0.768705D+00
                71            72            73            74            75 
      1   0.329727D+01 -0.171796D+02  0.338286D+01 -0.724373D+00  0.222353D+01
      2   0.403573D+01 -0.132282D+02 -0.452329D+01  0.489186D-01  0.657661D+00
      3  -0.733300D+01  0.304078D+02  0.114043D+01  0.675455D+00 -0.288119D+01
      4   0.878813D+00 -0.346018D+00 -0.293254D+00  0.134965D+01  0.737724D+00
      5  -0.502337D+00  0.132417D+01 -0.978098D+00  0.118248D+00  0.521517D+01
      6   0.579730D+01 -0.655219D+01 -0.195543D+00 -0.525826D+00 -0.372415D+00
                76            77            78            79            80 
      1  -0.333933D+01 -0.420911D+01  0.251526D+01  0.570243D+01 -0.113058D+00
      2   0.134943D+01  0.167055D+01  0.170117D+01 -0.406152D+00  0.125104D+01
      3   0.198990D+01  0.253856D+01 -0.421643D+01 -0.529628D+01 -0.113798D+01
      4  -0.413527D+00 -0.437787D+00  0.119866D+01  0.153994D+01  0.819058D+00
      5   0.462019D-01  0.958917D+00 -0.144248D+01  0.224367D+01 -0.455416D-01
      6  -0.534636D+00 -0.687774D+00  0.390795D+01 -0.878872D+00  0.380038D+01
                81            82            83            84            85 
      1  -0.200942D+02  0.155272D+01  0.264977D+01 -0.700851D-01  0.960811D+01
      2  -0.890557D+01  0.184866D+01 -0.318230D+01  0.460574D+00 -0.872685D+01
      3   0.289998D+02 -0.340139D+01  0.532528D+00 -0.390489D+00 -0.881261D+00
      4  -0.148856D+01 -0.920511D+00  0.621658D+01  0.672392D+00  0.244541D+01
      5   0.708097D+01 -0.419390D+00  0.107288D+01  0.202396D+01  0.321866D+00
      6   0.426645D+01  0.219808D+00 -0.452454D+00 -0.525765D+00 -0.109693D+01
                86            87            88            89            90 
      1  -0.217485D+02 -0.296143D+01 -0.214116D+01  0.264441D+00 -0.435592D+01
      2   0.293717D+02  0.211336D+01  0.184282D+01 -0.884124D+00  0.233280D+01
      3  -0.762311D+01  0.848076D+00  0.298340D+00  0.619682D+00  0.202312D+01
      4   0.489365D+01  0.425208D+00  0.141232D+00 -0.604326D+00  0.166618D+00
      5   0.214317D+00  0.554905D+00  0.805902D+00  0.539495D+00  0.333059D+00
      6   0.468989D+01  0.434011D+01 -0.164452D+01  0.469139D+01  0.781811D+00
                91            92            93            94            95 
      1  -0.124331D+02  0.561607D+01  0.158327D+01  0.130453D+02 -0.890955D+01
      2   0.959380D+01 -0.257147D+01 -0.293626D+01 -0.742642D+01  0.983560D+01
      3   0.283930D+01 -0.304460D+01  0.135299D+01 -0.561889D+01 -0.926047D+00
      4   0.149017D+01 -0.311142D+01  0.143038D+01  0.396171D+01  0.143106D+02
      5   0.365314D+01  0.166626D+00 -0.378183D+01 -0.463376D+01 -0.292868D+01
      6   0.192082D+01  0.156581D+00 -0.308492D-01 -0.281554D+01 -0.480254D+01
                96            97            98            99           100 
      1  -0.473960D+00  0.147789D+01  0.242368D+01 -0.295502D+01  0.431825D+01
      2   0.565094D+00 -0.937815D+00 -0.179265D+01  0.999919D+00  0.176760D+01
      3  -0.911341D-01 -0.540073D+00 -0.631035D+00  0.195510D+01 -0.608585D+01
      4  -0.501566D+01 -0.230994D+00 -0.228298D+01  0.227426D+01 -0.123619D+02
      5   0.587591D+01  0.164699D+01  0.231268D+01 -0.210529D+01 -0.171415D+01
      6   0.389846D+01  0.398003D+00  0.367294D+01 -0.380547D+01 -0.992246D+00
               101           102           103           104           105 
      1   0.860852D+01  0.219856D+01  0.126186D+01 -0.381827D+01 -0.426467D+00
      2  -0.127391D+02 -0.806740D+00 -0.470663D+01  0.733375D+01 -0.475119D-01
      3   0.413056D+01 -0.139182D+01  0.344478D+01 -0.351548D+01  0.473979D+00
      4   0.818983D+01 -0.111433D+01  0.736363D+01 -0.867878D+01 -0.259587D+00
      5   0.454565D+00 -0.463657D+00  0.100372D+01 -0.568382D+00 -0.161280D+01
      6  -0.218200D+01 -0.358620D+01 -0.116047D+01  0.873173D+00  0.245345D+01
               106           107           108           109           110 
      1  -0.260373D+00  0.349223D+00 -0.142772D+01 -0.163255D+01 -0.258743D+01
      2   0.113721D+00 -0.701861D+00  0.647106D+00  0.188030D+01  0.305779D+01
      3   0.146652D+00  0.352638D+00  0.780615D+00 -0.247755D+00 -0.470364D+00
      4  -0.181877D+01 -0.498011D+00 -0.182676D+01  0.308284D+01  0.561898D+01
      5   0.195259D+01 -0.158729D+01 -0.779087D+00  0.226971D+01  0.315118D+01
      6  -0.490973D+00  0.362364D+01 -0.446215D+00  0.411218D+01  0.468513D+01
               111           112           113           114           115 
      1  -0.205912D+01 -0.241869D+01 -0.127307D+02 -0.822203D+01 -0.335251D+01
      2   0.975919D+00  0.279203D+01  0.146614D+02  0.800243D+01  0.159153D+01
      3   0.108320D+01 -0.373332D+00 -0.193075D+01  0.219602D+00  0.176098D+01
      4   0.425636D+01  0.447247D+01  0.368067D+01  0.258916D+01  0.402917D+01
      5   0.413005D+01  0.128740D+01  0.216648D+01  0.157935D+01  0.381930D+01
      6   0.623177D+01  0.332439D+01  0.147643D+02  0.136020D+02  0.618631D+01
               116           117           118           119           120 
      1  -0.126636D+02 -0.129798D+02  0.621143D+01  0.321833D+01 -0.698830D+01
      2   0.102375D+02  0.613565D+01 -0.480807D+01 -0.140928D+01  0.409581D+01
      3   0.242608D+01  0.684417D+01 -0.140336D+01 -0.180905D+01  0.289250D+01
      4   0.405505D+01  0.474870D+01  0.324233D+01  0.376659D+01 -0.198630D+01
      5   0.295842D+01  0.418626D+01 -0.607131D+01 -0.170942D+01  0.118252D+02
      6   0.180694D+02  0.187116D+02 -0.224796D+01 -0.885468D-01  0.591478D+00
               121           122           123           124           125 
      1   0.238659D+01 -0.179263D+01  0.297240D+01 -0.746298D+01  0.985981D+00
      2  -0.225868D+01  0.135655D+01 -0.699724D+00  0.717392D+01  0.189441D+01
      3  -0.127913D+00  0.436087D+00 -0.227268D+01  0.289063D+00 -0.288039D+01
      4   0.533571D+01  0.339823D+01 -0.642129D+01 -0.544038D+01 -0.103112D+02
      5  -0.244330D+01 -0.559495D+01  0.155703D+02  0.159779D+02  0.145827D+02
      6  -0.917175D+00 -0.450787D+01  0.857579D+01  0.433160D+01  0.608735D+01
               126 
      1  -0.202827D+01
      2  -0.107404D+02
      3   0.127686D+02
      4   0.157310D+02
      5  -0.424962D+02
      6  -0.118324D+02

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.162772D+01      0.413726D+01      0.138004D+02
   x         -0.115728D+01     -0.294151D+01     -0.981183D+01
   y          0.102436D+01      0.260366D+01      0.868487D+01
   z          0.510759D+00      0.129822D+01      0.433040D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.694050D+02      0.102848D+02      0.114433D+02
   aniso      0.243030D+02      0.360134D+01      0.400703D+01
   xx         0.839122D+02      0.124345D+02      0.138353D+02
   yx        -0.122661D+01     -0.181765D+00     -0.202241D+00
   yy         0.670541D+02      0.993639D+01      0.110557D+02
   zx        -0.245924D+01     -0.364421D+00     -0.405473D+00
   zy        -0.272874D+01     -0.404357D+00     -0.449908D+00
   zz         0.572487D+02      0.848339D+01      0.943904D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.755938D+02      0.112018D+02      0.124637D+02
   aniso      0.237092D+02      0.351334D+01      0.390912D+01
   xx         0.895330D+02      0.132674D+02      0.147620D+02
   yx        -0.826582D+00     -0.122487D+00     -0.136285D+00
   yy         0.741941D+02      0.109944D+02      0.122330D+02
   zx        -0.233726D+01     -0.346347D+00     -0.385363D+00
   zy        -0.211619D+01     -0.313588D+00     -0.348913D+00
   zz         0.630541D+02      0.934366D+01      0.103962D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -1.82992681         -0.76321035          0.06740847
    16         -3.19830674         -1.68851327          3.09337043
     6          1.01385873         -0.22063970          0.15831466
     7          1.57252553          1.81703023          1.93569086
     6          1.81414202          0.55229128         -2.52782806
     8          2.02784664         -0.94053087         -4.22122406
     8          2.15749463          3.04063192         -2.81271482
     1          2.00495558         -1.98395808          0.58473396
     1         -2.85410976          0.94613451         -0.46535396
     1         -2.20712236         -2.19930519         -1.35140168
     1          1.90825187          3.77108735         -1.12054047
     1          0.38983530          1.72216218          3.44292101
     1          3.36312192          1.69268140          2.60003611
     1         -1.91088265         -3.86324867          3.34998210

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.162772D+01      0.413726D+01      0.138004D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.162772D+01      0.413726D+01      0.138004D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.694050D+02      0.102848D+02      0.114433D+02
   aniso      0.243030D+02      0.360134D+01      0.400703D+01
   xx         0.644917D+02      0.955669D+01      0.106332D+02
   yx         0.683641D+01      0.101305D+01      0.112717D+01
   yy         0.679957D+02      0.100759D+02      0.112110D+02
   zx        -0.104838D+02     -0.155354D+01     -0.172854D+01
   zy        -0.267999D+01     -0.397134D+00     -0.441871D+00
   zz         0.757276D+02      0.112217D+02      0.124858D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.755938D+02      0.112018D+02      0.124637D+02
   aniso      0.237092D+02      0.351334D+01      0.390912D+01
   xx         0.709530D+02      0.105142D+02      0.116986D+02
   yx         0.748881D+01      0.110973D+01      0.123474D+01
   yy         0.740305D+02      0.109702D+02      0.122060D+02
   zx        -0.975751D+01     -0.144591D+01     -0.160880D+01
   zy        -0.220220D+01     -0.326333D+00     -0.363094D+00
   zz         0.817977D+02      0.121212D+02      0.134866D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-23\Freq\RwB97XD\Gen\C3H7N1O2S1\PIERPA\13-Aug-2021\0\\
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,-0.758678
 ,-0.589468,-0.423124\S,-2.509414,-0.170412,-0.127352\C,0.230755,0.1538
 8,0.481215\N,0.11116,1.599705,0.307949\C,1.641223,-0.310717,0.078875\O
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 FOR THE NATURE OF THE CHEMICAL BOND
 IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.

                     -- BRYCE CRAWFORD, JR., 1953
 Job cpu time:       0 days  1 hours 15 minutes 40.0 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 29.2 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:38 2021.
